CID 77108490

Vsw1198

Structural Information

Molecular Formula
C15H27N3O6P2
SMILES
CC(=CCC/C(=C/CCN1C=C(N=N1)CC(P(=O)(O)O)P(=O)(O)O)/C)C
InChI
InChI=1S/C15H27N3O6P2/c1-12(2)6-4-7-13(3)8-5-9-18-11-14(16-17-18)10-15(25(19,20)21)26(22,23)24/h6,8,11,15H,4-5,7,9-10H2,1-3H3,(H2,19,20,21)(H2,22,23,24)/b13-8+
InChIKey
GADOQTNZNVQUEX-MDWZMJQESA-N
Compound name
[2-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1375 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14478 192.9
[M+Na]+ 430.12672 194.6
[M+NH4]+ 425.17132 191.2
[M+K]+ 446.10066 198.3
[M-H]- 406.13022 183.9
[M+Na-2H]- 428.11217 188.5
[M]+ 407.13695 189.4
[M]- 407.13805 189.4
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.