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]+ 404.18163 191.9
[M+Na]+ 426.16357 192.7
[M-H]- 402.16707 197.3
[M+NH4]+ 421.20817 199.6
[M+K]+ 442.13751 196.9
[M+H-H2O]+ 386.17161 182.4
[M+HCOO]- 448.17255 209.4
[M+CH3COO]- 462.18820 225.0
[M+Na-2H]- 424.14902 189.8
[M]+ 403.17380 188.9
[M]- 403.17490 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.