CID 131750910

2,8-diamino-5-[(e)-2-[1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-2-yl]ethenyl]nonanedioic acid

Structural Information

Molecular Formula
C30H49N6O10
SMILES
C1=C(C=[N+](C(=C1CCC(C(=O)O)N)/C=C/C(CCC(C(=O)O)N)CCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N
InChI
InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+
InChIKey
OQTAHGSASYCZIY-NTUHNPAUSA-O
Compound name
2,8-diamino-5-[(E)-2-[1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-2-yl]ethenyl]nonanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.351 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.35828 244.8
[M+Na]+ 676.34022 245.6
[M-H]- 652.34372 244.7
[M+NH4]+ 671.38482 247.4
[M+K]+ 692.31416 241.1
[M+H-H2O]+ 636.34826 226.2
[M+HCOO]- 698.34920 248.6
[M+CH3COO]- 712.36485 271.8
[M+Na-2H]- 674.32567 278.6
[M]+ 653.35045 285.3
[M]- 653.35155 285.3
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.