CID 139051

Ferric 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)N(CCCNC(=O)C3C(OC(=N3)C4=C(C(=CC=C4)O)O)C)CCCNC(=O)C5=C(C(=CC=C5)O)O
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+/m1/s1
InChIKey
LLMKLMMXMOTPRU-ITZUCLMNSA-N
Compound name
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

35
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

No patent data available for this compound.