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 247.2
[M+Na]+ 661.15597 257.0
[M+NH4]+ 656.20057 247.9
[M+K]+ 677.12991 256.6
[M-H]- 637.15947 251.1
[M+Na-2H]- 659.14142 248.2
[M]+ 638.16620 249.4
[M]- 638.16730 249.4
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.