PubChemLite - Drimanyl pyrophosphate (C15H28O7P2)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)(O)OP(=O)(O)O)(CCCC2(C)C)C

InChI

InChI=1S/C15H28O7P2/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-21-24(19,20)22-23(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)(H2,16,17,18)/t12-,13-,15+/m0/s1

InChIKey

SSOUWUHBWJPFIP-KCQAQPDRSA-N

Compound name

[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl phosphono hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.13828	188.1
[M+Na]+	405.12022	192.7
[M-H]-	381.12372	185.3
[M+NH4]+	400.16482	203.8
[M+K]+	421.09416	192.1
[M+H-H2O]+	365.12826	180.3
[M+HCOO]-	427.12920	208.4
[M+CH3COO]-	441.14485	212.4
[M+Na-2H]-	403.10567	190.3
[M]+	382.13045	190.0
[M]-	382.13155	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.13828

188.1

[M+Na]+

405.12022

192.7

[M-H]-

381.12372

185.3

[M+NH4]+

400.16482

203.8

[M+K]+

421.09416

192.1

[M+H-H2O]+

365.12826

180.3

[M+HCOO]-

427.12920

208.4

[M+CH3COO]-

441.14485

212.4

[M+Na-2H]-

403.10567

190.3

[M]+

382.13045

190.0

[M]-

382.13155

190.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Drimanyl pyrophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe