CID 475498

(2s)-n-(3-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoylamino}-2-hydroxy-1,3-diphenylthiopropyl)-2-[(tert-butoxy)carbonylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C35H52N4O7S2
SMILES
CC(C)[C@@H](C(=O)NC(C(C(NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)SC1=CC=CC=C1)O)SC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H52N4O7S2/c1-21(2)25(36-32(43)45-34(5,6)7)28(41)38-30(47-23-17-13-11-14-18-23)27(40)31(48-24-19-15-12-16-20-24)39-29(42)26(22(3)4)37-33(44)46-35(8,9)10/h11-22,25-27,30-31,40H,1-10H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42)/t25-,26-,27?,30?,31?/m0/s1
InChIKey
BZSRSLDSSFBOAJ-MUGFFDTLSA-N
Compound name
tert-butyl N-[(2S)-1-[[2-hydroxy-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,3-bis(phenylsulfanyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.32776 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.33504 259.2
[M+Na]+ 727.31698 248.5
[M-H]- 703.32048 253.6
[M+NH4]+ 722.36158 258.0
[M+K]+ 743.29092 249.9
[M+H-H2O]+ 687.32502 249.9
[M+HCOO]- 749.32596 233.0
[M+CH3COO]- 763.34161 282.8
[M+Na-2H]- 725.30243 254.0
[M]+ 704.32721 242.1
[M]- 704.32831 242.1
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.