Spectrum CCMSLIB00004679189 for Bactobolin B

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
74141-68-7
27367535
C17H25Cl2N3O7
453.1069555
O=C(N)C(NC1C2C(C(=O)CC(O)C2O)=C(O)OC1(C)C(Cl)Cl)CC(=O)C(N)C
InChI=1S/C17H25Cl2N3O7/c1-5(20)7(23)3-6(14(21)27)22-13-11-10(8(24)4-9(25)12(11)26)15(28)29-17(13,2)16(18)19/h5-6,9,11-13,16,22,25-26,28H,3-4,20H2,1-2H3,(H2,21,27)/t5-,6-,9-,11?,12+,13-,17-/m0/s1
OHEGFVQYOWWYOR-QTHYPXODSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
qTof
453.107
1
f.molab/yihan/092214_Tp_DMSO_E264_28h_autoformQtofrun/DMSO_50MeCN.mzXML;
MS2
GNPS-LIBRARY
Seyedsayamdost, Bethany Okada, molab
positive
2.1759765518796423
0.875677382917095
454.114
[M+H]+
2.03803450246141 ppm
-9.255000000507607E-4 Da