CID 136029221

Dideoxymycobactin

Structural Information

Molecular Formula
C47H75N5O8
SMILES
CCCCCCCCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@]2(COC(=N2)C3=CC=CC=C3O)C
InChI
InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1
InChIKey
JLBSVDZUWJLOCF-ZLKQSCCRSA-N
Compound name
[(2R)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butan-2-yl] (2S)-2-[[(4S)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-icos-2-enoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

43
Patents

837.5616 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.56888 301.8
[M+Na]+ 860.55082 289.5
[M-H]- 836.55432 302.9
[M+NH4]+ 855.59542 288.9
[M+K]+ 876.52476 293.0
[M+H-H2O]+ 820.55886 288.8
[M+HCOO]- 882.55980 285.3
[M+CH3COO]- 896.57545 302.0
[M+Na-2H]- 858.53627 288.3
[M]+ 837.56105 301.8
[M]- 837.56215 301.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe