CID 475495

(2s)-2-amino-n-[3-[[(2s)-2-amino-3-methyl-butanoyl]-benzyl-amino]-2-hydroxy-3-phenylsulfanyl-propyl]-n-benzyl-3-methyl-butanamide

Structural Information

Molecular Formula
C33H44N4O3S
SMILES
CC(C)[C@@H](C(=O)N(CC1=CC=CC=C1)CC(C(N(CC2=CC=CC=C2)C(=O)[C@H](C(C)C)N)SC3=CC=CC=C3)O)N
InChI
InChI=1S/C33H44N4O3S/c1-23(2)29(34)31(39)36(20-25-14-8-5-9-15-25)22-28(38)33(41-27-18-12-7-13-19-27)37(32(40)30(35)24(3)4)21-26-16-10-6-11-17-26/h5-19,23-24,28-30,33,38H,20-22,34-35H2,1-4H3/t28?,29-,30-,33?/m0/s1
InChIKey
CFYBIBGATNKHSW-LBURZNFVSA-N
Compound name
(2S)-2-amino-N-[3-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]-2-hydroxy-3-phenylsulfanylpropyl]-N-benzyl-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.32068 242.6
[M+Na]+ 599.30262 235.8
[M-H]- 575.30612 248.7
[M+NH4]+ 594.34722 243.2
[M+K]+ 615.27656 234.8
[M+H-H2O]+ 559.31066 231.3
[M+HCOO]- 621.31160 251.6
[M+CH3COO]- 635.32725 269.9
[M+Na-2H]- 597.28807 233.3
[M]+ 576.31285 241.7
[M]- 576.31395 241.7
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

No patent data available for this compound.