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
1
Annotation Hits

0
References

7
Patents

402.24783 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.25511 194.8
[M+Na]+ 425.23705 205.9
[M-H]- 401.24055 201.0
[M+NH4]+ 420.28165 193.2
[M+K]+ 441.21099 197.3
[M+H-H2O]+ 385.24509 190.8
[M+HCOO]- 447.24603 182.1
[M+CH3COO]- 461.26168 230.9
[M+Na-2H]- 423.22250 188.6
[M]+ 402.24728 180.2
[M]- 402.24838 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