CID 514019

Chembl378044

Structural Information

Molecular Formula
C38H47N5O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)CC3=CN=CC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H47N5O5S/c1-28(2)26-43(49(47,48)34-20-18-32(39)19-21-34)33(27-44)17-9-10-23-41-38(46)37(42-35(45)24-29-12-11-22-40-25-29)36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,25,28,33,36-37,44H,9-10,17,23-24,26-27,39H2,1-2H3,(H,41,46)(H,42,45)/t33-,37-/m0/s1
InChIKey
AYQISFHBSOMDOT-WNOXWKSXSA-N
Compound name
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

222
Patents

685.3298 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33708 256.6
[M+Na]+ 708.31902 249.7
[M-H]- 684.32252 263.3
[M+NH4]+ 703.36362 250.4
[M+K]+ 724.29296 246.9
[M+H-H2O]+ 668.32706 243.6
[M+HCOO]- 730.32800 265.3
[M+CH3COO]- 744.34365 282.8
[M+Na-2H]- 706.30447 254.3
[M]+ 685.32925 256.8
[M]- 685.33035 256.8
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