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 201.4
[M+Na]+ 430.12672 203.1
[M-H]- 406.13022 193.0
[M+NH4]+ 425.17132 207.5
[M+K]+ 446.10066 201.0
[M+H-H2O]+ 390.13476 189.7
[M+HCOO]- 452.13570 220.2
[M+CH3COO]- 466.15135 213.9
[M+Na-2H]- 428.11217 195.2
[M]+ 407.13695 202.5
[M]- 407.13805 202.5
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.