CID 131751013

Merodesmosine

Structural Information

Molecular Formula
C18H34N4O6
SMILES
C(CCNC/C(=C/CCCC(C(=O)O)N)/CCC(C(=O)O)N)CC(C(=O)O)N
InChI
InChI=1S/C18H34N4O6/c19-13(16(23)24)6-2-1-5-12(8-9-15(21)18(27)28)11-22-10-4-3-7-14(20)17(25)26/h5,13-15,22H,1-4,6-11,19-21H2,(H,23,24)(H,25,26)(H,27,28)/b12-5+
InChIKey
ZUXGPPMNMKSOEO-LFYBBSHMSA-N
Compound name
(E)-2,10-diamino-5-[[(5-amino-5-carboxypentyl)amino]methyl]undec-5-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

402.24783 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.255106 194.8
[M+Na]+ 425.237048 205.9
[M-H]- 401.240554 201.0
[M+NH4]+ 420.281653 193.2
[M+K]+ 441.210988 197.3
[M+H-H2O]+ 385.245090 190.8
[M+HCOO]- 447.246031 182.1
[M+CH3COO]- 461.261681 230.9
[M+Na-2H]- 423.222496 188.6
[M]+ 402.24728142 180.2
[M]- 402.24837858 180.2
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