CID 475491

(2s)-n-(3-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methyl-n-benzylbutanoylamino}-2-hydroxy-3-phenylthiopropyl)-2-[(tert-butoxy)carbonylamino]-3-methyl-n-benzylbutanamide

Structural Information

Molecular Formula
C43H60N4O7S
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)NC(=O)OC(C)(C)C)SC3=CC=CC=C3)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H60N4O7S/c1-29(2)35(44-40(51)53-42(5,6)7)37(49)46(26-31-20-14-11-15-21-31)28-34(48)39(55-33-24-18-13-19-25-33)47(27-32-22-16-12-17-23-32)38(50)36(30(3)4)45-41(52)54-43(8,9)10/h11-25,29-30,34-36,39,48H,26-28H2,1-10H3,(H,44,51)(H,45,52)/t34?,35-,36-,39?/m0/s1
InChIKey
QSLVQVMTZNBDIH-NVXZCBHSSA-N
Compound name
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-1-phenylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.4183 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.42558 279.2
[M+Na]+ 799.40752 267.7
[M-H]- 775.41102 284.6
[M+NH4]+ 794.45212 273.5
[M+K]+ 815.38146 272.2
[M+H-H2O]+ 759.41556 268.4
[M+HCOO]- 821.41650 245.9
[M+CH3COO]- 835.43215 301.8
[M+Na-2H]- 797.39297 272.0
[M]+ 776.41775 284.9
[M]- 776.41885 284.9
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

No patent data available for this compound.