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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.