CID 154699757

Ns00117493

Structural Information

Molecular Formula
C32H31ClN2O10
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)NCC(C4=CC=CC=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C32H31ClN2O10/c1-16-21(22-13-20(36)11-12-23(22)35(16)30(41)18-7-9-19(33)10-8-18)14-25(37)34-15-24(17-5-3-2-4-6-17)44-32-28(40)26(38)27(39)29(45-32)31(42)43/h2-13,24,26-29,32,36,38-40H,14-15H2,1H3,(H,34,37)(H,42,43)/t24?,26-,27-,28+,29-,32?/m0/s1
InChIKey
KYGSWFWUYIVTSM-JJPTWMICSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.16675 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17403 241.5
[M+Na]+ 661.15597 243.4
[M-H]- 637.15947 248.8
[M+NH4]+ 656.20057 238.9
[M+K]+ 677.12991 242.6
[M+H-H2O]+ 621.16401 232.6
[M+HCOO]- 683.16495 244.6
[M+CH3COO]- 697.18060 262.3
[M+Na-2H]- 659.14142 234.5
[M]+ 638.16620 246.0
[M]- 638.16730 246.0
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.