CID 456025

L-val-obz 3ohpen(co)2 deriv.

Structural Information

Molecular Formula
C31H42N2O7
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)CCC(CCC(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C31H42N2O7/c1-21(2)28(30(37)39-19-23-11-7-5-8-12-23)32-26(35)17-15-25(34)16-18-27(36)33-29(22(3)4)31(38)40-20-24-13-9-6-10-14-24/h5-14,21-22,25,28-29,34H,15-20H2,1-4H3,(H,32,35)(H,33,36)/t28-,29-/m0/s1
InChIKey
NLCPHFUIGJZAJK-VMPREFPWSA-N
Compound name
benzyl (2S)-2-[[4-hydroxy-7-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-7-oxoheptanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2992 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.30648 238.7
[M+Na]+ 577.28842 233.4
[M-H]- 553.29192 240.8
[M+NH4]+ 572.33302 239.9
[M+K]+ 593.26236 233.7
[M+H-H2O]+ 537.29646 228.3
[M+HCOO]- 599.29740 251.0
[M+CH3COO]- 613.31305 256.4
[M+Na-2H]- 575.27387 228.9
[M]+ 554.29865 241.6
[M]- 554.29975 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.