PubChemLite - 65230-04-8 (C20H30O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O

InChI

InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3/t11-,15+,16-,17-,18+,19+,20+/m0/s1

InChIKey

JFDHTDLZWVKRQT-KGRJDOQESA-N

Compound name

(1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

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]+	367.21150	180.0
[M+Na]+	389.19344	189.2
[M-H]-	365.19694	182.0
[M+NH4]+	384.23804	205.0
[M+K]+	405.16738	185.4
[M+H-H2O]+	349.20148	179.6
[M+HCOO]-	411.20242	186.4
[M+CH3COO]-	425.21807	211.0
[M+Na-2H]-	387.17889	182.9
[M]+	366.20367	180.6
[M]-	366.20477	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21150

180.0

[M+Na]+

389.19344

189.2

[M-H]-

365.19694

182.0

[M+NH4]+

384.23804

205.0

[M+K]+

405.16738

185.4

[M+H-H2O]+

349.20148

179.6

[M+HCOO]-

411.20242

186.4

[M+CH3COO]-

425.21807

211.0

[M+Na-2H]-

387.17889

182.9

[M]+

366.20367

180.6

[M]-

366.20477

180.6

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

65230-04-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe