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]+ 1156.309976 336.1
[M+Na]+ 1178.291918 338.8
[M-H]- 1154.295424 339.5
[M+NH4]+ 1173.336523 338.2
[M+K]+ 1194.265858 333.1
[M+H-H2O]+ 1138.299960 329.8
[M+HCOO]- 1200.300901 337.5
[M+CH3COO]- 1214.316551 338.6
[M+Na-2H]- 1176.277366 370.0
[M]+ 1155.30215142 344.2
[M]- 1155.30324858 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.