CID 441167

Vibriobactin

Structural Information

Molecular Formula
C35H39N5O11
SMILES
C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)O)O)C
InChI
InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1
InChIKey
LLMKLMMXMOTPRU-YOAXHERRSA-N
Compound name
(4R,5S)-N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

511
Patents

705.2646 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27188 261.7
[M+Na]+ 728.25382 266.9
[M-H]- 704.25732 261.8
[M+NH4]+ 723.29842 264.8
[M+K]+ 744.22776 266.0
[M+H-H2O]+ 688.26186 245.5
[M+HCOO]- 750.26280 265.7
[M+CH3COO]- 764.27845 268.9
[M+Na-2H]- 726.23927 279.4
[M]+ 705.26405 287.2
[M]- 705.26515 287.2
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