CID 3011088

Schembl8335041

Structural Information

Molecular Formula
C38H55N5O6S
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)OC)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C38H55N5O6S/c1-26(2)24-43(50(47,48)31-19-17-29(39)18-20-31)25-33(44)32(21-27-13-10-9-11-14-27)41-36(46)35(37(3,4)5)42-34(45)23-40-38(6,7)28-15-12-16-30(22-28)49-8/h9-20,22,26,32-33,35,40,44H,21,23-25,39H2,1-8H3,(H,41,46)(H,42,45)/t32-,33+,35+/m0/s1
InChIKey
VOFWNRIPIUNKDH-VUHKNJSWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3-methoxyphenyl)propan-2-ylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

709.3873 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39458 262.0
[M+Na]+ 732.37652 254.2
[M-H]- 708.38002 267.0
[M+NH4]+ 727.42112 256.9
[M+K]+ 748.35046 255.3
[M+H-H2O]+ 692.38456 251.0
[M+HCOO]- 754.38550 268.9
[M+CH3COO]- 768.40115 292.8
[M+Na-2H]- 730.36197 260.6
[M]+ 709.38675 264.3
[M]- 709.38785 264.3
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

patents stripe