CID 167716299

4-{[(1s)-1-carboxy-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]carbamoyl}butanoic acid

Structural Information

Molecular Formula
C12H18N2O7
SMILES
C=CCOC(=O)NC[C@@H](C(=O)O)NC(=O)CCCC(=O)O
InChI
InChI=1S/C12H18N2O7/c1-2-6-21-12(20)13-7-8(11(18)19)14-9(15)4-3-5-10(16)17/h2,8H,1,3-7H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t8-/m0/s1
InChIKey
DIRBSDDHBRHKRO-QMMMGPOBSA-N
Compound name
5-[[(1S)-1-carboxy-2-(prop-2-enoxycarbonylamino)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1114 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.118676 167.3
[M+Na]+ 325.100618 169.3
[M-H]- 301.104124 163.8
[M+NH4]+ 320.145223 179.4
[M+K]+ 341.074558 169.3
[M+H-H2O]+ 285.108660 160.5
[M+HCOO]- 347.109601 185.8
[M+CH3COO]- 361.125251 203.4
[M+Na-2H]- 323.086066 165.0
[M]+ 302.11085142 168.4
[M]- 302.11194858 168.4
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.