PubChemLite - Isodesmosine (C24H40N5O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Isodesmosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe