CID 3011085

Schembl8335015

Structural Information

Molecular Formula
C37H53N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C37H53N5O5S/c1-26(2)24-42(48(46,47)30-20-18-29(38)19-21-30)25-32(43)31(22-27-14-10-8-11-15-27)40-35(45)34(36(3,4)5)41-33(44)23-39-37(6,7)28-16-12-9-13-17-28/h8-21,26,31-32,34,39,43H,22-25,38H2,1-7H3,(H,40,45)(H,41,44)/t31-,32+,34+/m0/s1
InChIKey
WKKKHTHHBXDCCA-VOTWKOMSSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

679.3768 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.38408 255.2
[M+Na]+ 702.36602 247.6
[M-H]- 678.36952 260.2
[M+NH4]+ 697.41062 251.3
[M+K]+ 718.33996 247.6
[M+H-H2O]+ 662.37406 244.4
[M+HCOO]- 724.37500 262.3
[M+CH3COO]- 738.39065 286.7
[M+Na-2H]- 700.35147 254.2
[M]+ 679.37625 255.6
[M]- 679.37735 255.6
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

patents stripe