CID 514028

Chembl209878

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=C(C=CC=N3)O)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C37H45N5O6S/c1-26(2)24-42(49(47,48)31-20-18-29(38)19-21-31)30(25-43)16-9-10-22-40-36(45)35(41-37(46)34-32(44)17-11-23-39-34)33(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,11-15,17-21,23,26,30,33,35,43-44H,9-10,16,22,24-25,38H2,1-2H3,(H,40,45)(H,41,46)/t30-,35-/m0/s1
InChIKey
NHBUGOYHTMPKCG-QGRQJHSQSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-3-hydroxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

687.3091 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31638 254.3
[M+Na]+ 710.29832 247.8
[M-H]- 686.30182 260.3
[M+NH4]+ 705.34292 247.6
[M+K]+ 726.27226 245.8
[M+H-H2O]+ 670.30636 241.9
[M+HCOO]- 732.30730 262.1
[M+CH3COO]- 746.32295 282.0
[M+Na-2H]- 708.28377 252.1
[M]+ 687.30855 254.3
[M]- 687.30965 254.3
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