CID 475500

(2s)-n-[2-hydroxy-3-[[(2s)-3-methyl-2-[[methyl(phenyl)carbamoyl]amino]butanoyl]amino]-1,3-bis(phenylsulfanyl)propyl]-3-methyl-2-[[methyl(phenyl)carbamoyl]amino]butanamide

Structural Information

Molecular Formula
C41H50N6O5S2
SMILES
CC(C)[C@@H](C(=O)NC(C(C(NC(=O)[C@H](C(C)C)NC(=O)N(C)C1=CC=CC=C1)SC2=CC=CC=C2)O)SC3=CC=CC=C3)NC(=O)N(C)C4=CC=CC=C4
InChI
InChI=1S/C41H50N6O5S2/c1-27(2)33(42-40(51)46(5)29-19-11-7-12-20-29)36(49)44-38(53-31-23-15-9-16-24-31)35(48)39(54-32-25-17-10-18-26-32)45-37(50)34(28(3)4)43-41(52)47(6)30-21-13-8-14-22-30/h7-28,33-35,38-39,48H,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,50)/t33-,34-,35?,38?,39?/m0/s1
InChIKey
CMWGLLXHYQTELU-RQCZWVDNSA-N
Compound name
(2S)-N-[2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl(phenyl)carbamoyl]amino]butanoyl]amino]-1,3-bis(phenylsulfanyl)propyl]-3-methyl-2-[[methyl(phenyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.3284 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.33568 269.3
[M+Na]+ 793.31762 257.0
[M-H]- 769.32112 276.1
[M+NH4]+ 788.36222 261.2
[M+K]+ 809.29156 258.4
[M+H-H2O]+ 753.32566 257.7
[M+HCOO]- 815.32660 272.4
[M+CH3COO]- 829.34225 302.0
[M+Na-2H]- 791.30307 265.7
[M]+ 770.32785 269.4
[M]- 770.32895 269.4
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.