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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.