Spectrum CCMSLIB00005724296 for Concanamycin A

Rating: (*)★(*)★(*)★(*)★(*)☆

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
16211793
InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26?,27?,28-,29?,30?,31-,32?,33-,34?,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1
C46H75NO14
865.51875608
O=C1OC(C(OC)C=CC=C(C)CC(C)C(O)C(CC)C(O)C(C=C(C=C1OC)C)C)C(C)C(O)C(C)C2(O)OC(C=CC)C(C)C(OC3OC(C)C(OC(=N)O)C(O)C3)C2
DJZCTUVALDDONK-LWLXYWDNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
865.519
1
t.f0c337f3d4f44e9aa5acc3f2f2a84ad0/spectra/specs_ms.mgf;
MS2
GNPS-LIBRARY
Dawn R.D. Bignell, jingyul, Jingyu Liu
positive
2.9757151931574977
0.5767945913684145
888.507
[M+Na]+
1.717577914497056 ppm
-0.0015260800000760355 Da