CID 513956

Pl-100

Structural Information

Molecular Formula
C33H44N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
InChIKey
QAHLFXYLXBBCPS-IZEXYCQBSA-N
Compound name
methyl 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
3
Annotation Hits

9
References

966
Patents

624.29816 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30544 242.7
[M+Na]+ 647.28738 245.8
[M+NH4]+ 642.33198 243.4
[M+K]+ 663.26132 242.2
[M-H]- 623.29088 245.5
[M+Na-2H]- 645.27283 247.4
[M]+ 624.29761 243.6
[M]- 624.29871 243.6
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