CID 135398091

Chebi:143021

Structural Information

Molecular Formula
C48H59N3O31
SMILES
C1=C(C=C(C(=C1C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)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)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
InChIKey
ZSWUFDUOFUXWEE-DXZSBXLRSA-N
Compound name
(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-[(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-[(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1173.3132 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.3205 333.6
[M+Na]+ 1196.3024 331.8
[M-H]- 1172.3059 341.3
[M+NH4]+ 1191.3470 335.2
[M+K]+ 1212.2764 330.4
[M+H-H2O]+ 1156.3105 323.0
[M+HCOO]- 1218.3114 334.4
[M+CH3COO]- 1232.3271 335.6
[M+Na-2H]- 1194.2879 368.3
[M]+ 1173.3127 338.8
[M]- 1173.3137 338.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.