CID 456020

L-val-obz pen(co)2 deriv.

Structural Information

Molecular Formula
C31H42N2O6
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)CCCCCC(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H42N2O6/c1-22(2)28(30(36)38-20-24-14-8-5-9-15-24)32-26(34)18-12-7-13-19-27(35)33-29(23(3)4)31(37)39-21-25-16-10-6-11-17-25/h5-6,8-11,14-17,22-23,28-29H,7,12-13,18-21H2,1-4H3,(H,32,34)(H,33,35)/t28-,29-/m0/s1
InChIKey
PLQLEKADUGRGQL-VMPREFPWSA-N
Compound name
benzyl (2S)-3-methyl-2-[[7-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-7-oxoheptanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.30426 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.31154 237.7
[M+Na]+ 561.29348 233.3
[M-H]- 537.29698 241.1
[M+NH4]+ 556.33808 240.4
[M+K]+ 577.26742 232.5
[M+H-H2O]+ 521.30152 226.8
[M+HCOO]- 583.30246 252.2
[M+CH3COO]- 597.31811 255.4
[M+Na-2H]- 559.27893 229.0
[M]+ 538.30371 241.6
[M]- 538.30481 241.6
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.