CID 6479863

Benzyl n-[(e,1s,6s)-1-(3-amino-3-oxo-propyl)-6-(methoxyamino)-4,5-dioxo-7-phenyl-hept-2-enyl]carbamate

Structural Information

Molecular Formula
C25H29N3O6
SMILES
CON[C@@H](CC1=CC=CC=C1)C(=O)C(=O)/C=C/[C@H](CCC(=O)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H29N3O6/c1-33-28-21(16-18-8-4-2-5-9-18)24(31)22(29)14-12-20(13-15-23(26)30)27-25(32)34-17-19-10-6-3-7-11-19/h2-12,14,20-21,28H,13,15-17H2,1H3,(H2,26,30)(H,27,32)/b14-12+/t20-,21+/m1/s1
InChIKey
CAWWQPUWQYBDIY-NEEYPONISA-N
Compound name
benzyl N-[(E,4S,9S)-1-amino-9-(methoxyamino)-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.20563 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.21291 213.5
[M+Na]+ 490.19485 211.4
[M-H]- 466.19835 217.3
[M+NH4]+ 485.23945 218.4
[M+K]+ 506.16879 209.8
[M+H-H2O]+ 450.20289 202.6
[M+HCOO]- 512.20383 232.5
[M+CH3COO]- 526.21948 241.6
[M+Na-2H]- 488.18030 209.6
[M]+ 467.20508 214.0
[M]- 467.20618 214.0
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.