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]+ 303.11868 167.3
[M+Na]+ 325.10062 169.3
[M-H]- 301.10412 163.8
[M+NH4]+ 320.14522 179.4
[M+K]+ 341.07456 169.3
[M+H-H2O]+ 285.10866 160.5
[M+HCOO]- 347.10960 185.8
[M+CH3COO]- 361.12525 203.4
[M+Na-2H]- 323.08607 165.0
[M]+ 302.11085 168.4
[M]- 302.11195 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.