CID 508270

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

Structural Information

Molecular Formula
C29H42N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCCCCC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H42N2O5S/c1-22(2)20-31(37(34,35)26-17-15-25(36-3)16-18-26)21-28(32)27(19-23-11-7-6-8-12-23)30-29(33)24-13-9-4-5-10-14-24/h6-8,11-12,15-18,22,24,27-28,32H,4-5,9-10,13-14,19-21H2,1-3H3,(H,30,33)/t27-,28+/m0/s1
InChIKey
IEUREJQDCBVBQE-WUFINQPMSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cycloheptanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.28143 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.28871 226.1
[M+Na]+ 553.27065 220.7
[M-H]- 529.27415 233.1
[M+NH4]+ 548.31525 229.2
[M+K]+ 569.24459 224.8
[M+H-H2O]+ 513.27869 217.1
[M+HCOO]- 575.27963 234.1
[M+CH3COO]- 589.29528 247.8
[M+Na-2H]- 551.25610 221.2
[M]+ 530.28088 222.9
[M]- 530.28198 222.9
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.