PubChemLite - Ent-copalyl diphosphate (C20H36O7P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1

InChIKey

JCAIWDXKLCEQEO-PGHZQYBFSA-N

Compound name

[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 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]+	451.20091	206.6
[M+Na]+	473.18285	208.5
[M-H]-	449.18635	202.5
[M+NH4]+	468.22745	219.3
[M+K]+	489.15679	206.6
[M+H-H2O]+	433.19089	198.9
[M+HCOO]-	495.19183	223.2
[M+CH3COO]-	509.20748	226.0
[M+Na-2H]-	471.16830	205.0
[M]+	450.19308	206.8
[M]-	450.19418	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20091

206.6

[M+Na]+

473.18285

208.5

[M-H]-

449.18635

202.5

[M+NH4]+

468.22745

219.3

[M+K]+

489.15679

206.6

[M+H-H2O]+

433.19089

198.9

[M+HCOO]-

495.19183

223.2

[M+CH3COO]-

509.20748

226.0

[M+Na-2H]-

471.16830

205.0

[M]+

450.19308

206.8

[M]-

450.19418

206.8

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

Ent-copalyl diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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