CID 56927962

N(alpha)-citryl-n(epsilon)-acetyl-n(epsilon)-hydroxylysine(3-)

Structural Information

Molecular Formula
C14H22N2O10
SMILES
CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/t9-,14?/m0/s1
InChIKey
HPOPJZNNZCIWFX-CUVJYRNJSA-N
Compound name
2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

378.12744 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13472 185.4
[M+Na]+ 401.11666 192.9
[M-H]- 377.12016 195.4
[M+NH4]+ 396.16126 191.2
[M+K]+ 417.09060 186.2
[M+H-H2O]+ 361.12470 183.6
[M+HCOO]- 423.12564 180.5
[M+CH3COO]- 437.14129 215.3
[M+Na-2H]- 399.10211 178.2
[M]+ 378.12689 179.8
[M]- 378.12799 179.8
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

patents stripe