CID 42628603

L-ala-gamma-d-glu-meso-dap-d-ala

Structural Information

Molecular Formula
C18H31N5O9
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N
InChI
InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9+,10+,11-,12+/m0/s1
InChIKey
VFGFFQOPKZHQLZ-MTVMDMGHSA-N
Compound name
(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

461.2122 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.21948 195.3
[M+Na]+ 484.20142 208.4
[M-H]- 460.20492 211.7
[M+NH4]+ 479.24602 202.2
[M+K]+ 500.17536 200.9
[M+H-H2O]+ 444.20946 194.1
[M+HCOO]- 506.21040 174.1
[M+CH3COO]- 520.22605 245.6
[M+Na-2H]- 482.18687 189.8
[M]+ 461.21165 180.7
[M]- 461.21275 180.7
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.