CID 5357923

66421-54-3

Structural Information

Molecular Formula
C16H22N2O6
SMILES
C1C(CCC(C1)CNC(=O)/C=C\C(=O)O)CNC(=O)/C=C\C(=O)O
InChI
InChI=1S/C16H22N2O6/c19-13(5-7-15(21)22)17-9-11-1-2-12(4-3-11)10-18-14(20)6-8-16(23)24/h5-8,11-12H,1-4,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b7-5-,8-6-
InChIKey
NLXZJJUUIBJWKI-SFECMWDFSA-N
Compound name
(Z)-4-[[4-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexyl]methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

338.1478 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15508 178.0
[M+Na]+ 361.13702 178.1
[M-H]- 337.14052 176.7
[M+NH4]+ 356.18162 188.4
[M+K]+ 377.11096 175.6
[M+H-H2O]+ 321.14506 170.8
[M+HCOO]- 383.14600 193.3
[M+CH3COO]- 397.16165 209.2
[M+Na-2H]- 359.12247 174.3
[M]+ 338.14725 172.8
[M]- 338.14835 172.8
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.