171204-47-0 (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@](C3)(C(=C)C4)O)O)C(=O)O)(C)C(=O)O

InChI

InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1

InChIKey

PIKIDCPJSQIMHW-JOJUGDBLSA-N

Compound name

(1S,2S,3S,4R,8S,9S,11S,12S)-11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

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]+	365.195876	186.3
[M+Na]+	387.177818	192.6
[M-H]-	363.181324	185.4
[M+NH4]+	382.222423	210.4
[M+K]+	403.151758	187.0
[M+H-H2O]+	347.185860	185.5
[M+HCOO]-	409.186801	190.6
[M+CH3COO]-	423.202451	209.6
[M+Na-2H]-	385.163266	185.9
[M]+	364.18805142	182.2
[M]-	364.18914858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.195876

186.3

[M+Na]+

387.177818

192.6

[M-H]-

363.181324

185.4

[M+NH4]+

382.222423

210.4

[M+K]+

403.151758

187.0

[M+H-H2O]+

347.185860

185.5

[M+HCOO]-

409.186801

190.6

[M+CH3COO]-

423.202451

209.6

[M+Na-2H]-

385.163266

185.9

[M]+

364.18805142

182.2

[M]-

364.18914858

182.2

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

171204-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe