CID 13811

Isodesmosine

Structural Information

Molecular Formula
C24H40N5O8
SMILES
C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N
InChI
InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
InChIKey
RGXCTRIQQODGIZ-UHFFFAOYSA-O
Compound name
2-amino-6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

156
References

8861
Patents

526.28766 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29494 206.9
[M+Na]+ 549.27688 216.8
[M-H]- 525.28038 215.2
[M+NH4]+ 544.32148 205.7
[M+K]+ 565.25082 205.7
[M+H-H2O]+ 509.28492 199.4
[M+HCOO]- 571.28586 196.3
[M+CH3COO]- 585.30151 246.4
[M+Na-2H]- 547.26233 254.8
[M]+ 526.28711 189.7
[M]- 526.28821 189.7
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.