CID 514030

Schembl2779468

Structural Information

Molecular Formula
C37H45N5O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CNC(=O)C=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C37H45N5O6S/c1-26(2)24-42(49(47,48)32-19-17-30(38)18-20-32)31(25-43)15-9-10-22-39-37(46)35(41-36(45)29-16-21-33(44)40-23-29)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,34-35,43H,9-10,15,22,24-25,38H2,1-2H3,(H,39,46)(H,40,44)(H,41,45)/t31-,35-/m0/s1
InChIKey
GFXJSUVOZKKKAV-ZJJOJAIXSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

687.3091 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31638 254.5
[M+Na]+ 710.29832 248.3
[M-H]- 686.30182 260.6
[M+NH4]+ 705.34292 247.7
[M+K]+ 726.27226 245.7
[M+H-H2O]+ 670.30636 242.1
[M+HCOO]- 732.30730 262.4
[M+CH3COO]- 746.32295 281.6
[M+Na-2H]- 708.28377 252.2
[M]+ 687.30855 253.9
[M]- 687.30965 253.9
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