CID 504762

Chembl299578

Structural Information

Molecular Formula
C34H42N4O7S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CS(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C34H42N4O7S3/c1-24(2)21-38(48(44,45)30-17-14-28(35)15-18-30)22-33(39)31(19-25-9-5-4-6-10-25)36-34(40)32(37-47(3,42)43)23-46(41)29-16-13-26-11-7-8-12-27(26)20-29/h4-18,20,24,31-33,37,39H,19,21-23,35H2,1-3H3,(H,36,40)/t31-,32+,33+,46?/m0/s1
InChIKey
IFTQDGRYVXWWMV-YEAPKVKFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)-3-naphthalen-2-ylsulfinylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

714.22156 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.22884 250.6
[M+Na]+ 737.21078 244.4
[M-H]- 713.21428 253.2
[M+NH4]+ 732.25538 245.7
[M+K]+ 753.18472 240.7
[M+H-H2O]+ 697.21882 240.9
[M+HCOO]- 759.21976 248.4
[M+CH3COO]- 773.23541 281.4
[M+Na-2H]- 735.19623 256.7
[M]+ 714.22101 252.0
[M]- 714.22211 252.0
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