CID 513997

Chembl378557

Structural Information

Molecular Formula
C35H46N4O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3CC3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C35H46N4O5S/c1-25(2)23-39(45(43,44)31-20-18-29(36)19-21-31)30(24-40)15-9-10-22-37-35(42)33(38-34(41)28-16-17-28)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,18-21,25,28,30,32-33,40H,9-10,15-17,22-24,36H2,1-2H3,(H,37,42)(H,38,41)/t30-,33-/m0/s1
InChIKey
IDZLZILNJRBKDA-DITALETJSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

634.3189 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.32618 228.7
[M+Na]+ 657.30812 224.3
[M-H]- 633.31162 237.0
[M+NH4]+ 652.35272 222.9
[M+K]+ 673.28206 221.0
[M+H-H2O]+ 617.31616 219.4
[M+HCOO]- 679.31710 240.2
[M+CH3COO]- 693.33275 273.8
[M+Na-2H]- 655.29357 226.2
[M]+ 634.31835 232.0
[M]- 634.31945 232.0
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

patents stripe