CID 514020

Chembl377192

Structural Information

Molecular Formula
C38H47N5O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-20-18-32(39)19-21-34)33(26-44)17-9-10-23-41-37(45)36(42-38(46)49-27-29-12-11-22-40-24-29)35(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,24,28,33,35-36,44H,9-10,17,23,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33-,36-/m0/s1
InChIKey
ROIMDYCXPKMSMX-JUKUECOXSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

701.3247 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.33198 258.7
[M+Na]+ 724.31392 251.5
[M-H]- 700.31742 265.5
[M+NH4]+ 719.35852 251.8
[M+K]+ 740.28786 249.7
[M+H-H2O]+ 684.32196 245.5
[M+HCOO]- 746.32290 267.6
[M+CH3COO]- 760.33855 284.2
[M+Na-2H]- 722.29937 257.0
[M]+ 701.32415 260.1
[M]- 701.32525 260.1
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