CID 158456

2-propenoic acid, 2-[[[[3-[[(hexahydro-2-oxo-1h-azepin-1-yl)carbonyl]amino]-4-methylphenyl]amino]carbonyl]oxy]ethyl ester

Structural Information

Molecular Formula
C20H25N3O6
SMILES
CC1=C(C=C(C=C1)NC(=O)OCCOC(=O)C=C)NC(=O)N2CCCCCC2=O
InChI
InChI=1S/C20H25N3O6/c1-3-18(25)28-11-12-29-20(27)21-15-9-8-14(2)16(13-15)22-19(26)23-10-6-4-5-7-17(23)24/h3,8-9,13H,1,4-7,10-12H2,2H3,(H,21,27)(H,22,26)
InChIKey
LXIZDQCVWXIOHJ-UHFFFAOYSA-N
Compound name
2-[[4-methyl-3-[(2-oxoazepane-1-carbonyl)amino]phenyl]carbamoyloxy]ethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

403.17435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.181626 191.9
[M+Na]+ 426.163568 192.7
[M-H]- 402.167074 197.3
[M+NH4]+ 421.208173 199.6
[M+K]+ 442.137508 196.9
[M+H-H2O]+ 386.171610 182.4
[M+HCOO]- 448.172551 209.4
[M+CH3COO]- 462.188201 225.0
[M+Na-2H]- 424.149016 189.8
[M]+ 403.17380142 188.9
[M]- 403.17489858 188.9
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.