CID 454622

136226-17-0

Structural Information

Molecular Formula
C27H26N2O5
SMILES
CN(CC1=CC=CC=C1)C(=O)C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H26N2O5/c1-29(18-21-13-7-3-8-14-21)26(32)25(31)24(30)23(17-20-11-5-2-6-12-20)28-27(33)34-19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,28,33)/t23-/m0/s1
InChIKey
APIFHNMHDDKVGD-QHCPKHFHSA-N
Compound name
benzyl N-[(2S)-5-[benzyl(methyl)amino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.18417 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19145 211.6
[M+Na]+ 481.17339 210.9
[M-H]- 457.17689 220.5
[M+NH4]+ 476.21799 217.6
[M+K]+ 497.14733 209.1
[M+H-H2O]+ 441.18143 200.0
[M+HCOO]- 503.18237 231.8
[M+CH3COO]- 517.19802 239.4
[M+Na-2H]- 479.15884 210.0
[M]+ 458.18362 212.9
[M]- 458.18472 212.9
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.