Spectrum VF-NPL-LTQ007757 for CYCLOSPORINE

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
C62H111N11O12
1201.841367992
O=C1N(C)C(C(O)=NC(C(=O)N(C)C(C(O)=NC(C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N(C)C1)CC)C(O)C(C)CC=CC)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C
PMATZTZNYRCHOR-KMSBSJHKSA-N

Mass Spectral Metadata

NameValue
35
NP_UC_2779_p10_C09_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.54814275140422
0.7444992900130213
1202.702070756392
M+H
122.44697933813653 ppm
-0.14726723560784194 Da