CID 508333

(2r)-n-[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanyl-butanamide

Structural Information

Molecular Formula
C31H48N4O5S2
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)SC)NC(=O)CN(C)C)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C31H48N4O5S2/c1-23(2)18-19-35(42(39,40)25-16-12-9-13-17-25)21-27(36)26(20-24-14-10-8-11-15-24)32-30(38)29(31(3,4)41-7)33-28(37)22-34(5)6/h8-17,23,26-27,29,36H,18-22H2,1-7H3,(H,32,38)(H,33,37)/t26-,27+,29+/m0/s1
InChIKey
GBYIFXUASOOGOL-YIKNKFAXSA-N
Compound name
(2R)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.30664 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31392 245.3
[M+Na]+ 643.29586 238.5
[M-H]- 619.29936 248.1
[M+NH4]+ 638.34046 245.1
[M+K]+ 659.26980 237.1
[M+H-H2O]+ 603.30390 234.8
[M+HCOO]- 665.30484 248.8
[M+CH3COO]- 679.32049 273.5
[M+Na-2H]- 641.28131 242.5
[M]+ 620.30609 249.9
[M]- 620.30719 249.9
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.