CID 102264108

Triglucosyl-enterobactin

Structural Information

Molecular Formula
C48H57N3O30
SMILES
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
InChIKey
LXGNQOHOKDJICJ-DXZSBXLRSA-N
Compound name
N-[(3S,7S,11S)-7,11-bis[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1155.3027 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.3100 336.1
[M+Na]+ 1178.2919 338.8
[M-H]- 1154.2954 339.5
[M+NH4]+ 1173.3365 338.2
[M+K]+ 1194.2659 333.1
[M+H-H2O]+ 1138.3000 329.8
[M+HCOO]- 1200.3009 337.5
[M+CH3COO]- 1214.3166 338.6
[M+Na-2H]- 1176.2774 370.0
[M]+ 1155.3022 344.2
[M]- 1155.3032 344.2
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.