CID 508272

1h-indole-5-carboxamide, n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-

Structural Information

Molecular Formula
C30H35N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)NC=C3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C30H35N3O5S/c1-21(2)19-33(39(36,37)26-12-10-25(38-3)11-13-26)20-29(34)28(17-22-7-5-4-6-8-22)32-30(35)24-9-14-27-23(18-24)15-16-31-27/h4-16,18,21,28-29,31,34H,17,19-20H2,1-3H3,(H,32,35)/t28-,29+/m0/s1
InChIKey
COKFBOBKZVDAQU-URLMMPGGSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.22974 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.23702 230.0
[M+Na]+ 572.21896 230.5
[M-H]- 548.22246 236.9
[M+NH4]+ 567.26356 233.8
[M+K]+ 588.19290 226.9
[M+H-H2O]+ 532.22700 220.5
[M+HCOO]- 594.22794 241.1
[M+CH3COO]- 608.24359 250.8
[M+Na-2H]- 570.20441 229.0
[M]+ 549.22919 234.6
[M]- 549.23029 234.6
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.