PubChemLite - Diterpenoid sp-ii (C20H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1

InChIKey

MRBLTWPEPGRXQN-INIPNLRTSA-N

Compound name

(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic 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]+	337.23735	185.1
[M+Na]+	359.21929	189.4
[M-H]-	335.22279	184.4
[M+NH4]+	354.26389	209.0
[M+K]+	375.19323	183.9
[M+H-H2O]+	319.22733	180.3
[M+HCOO]-	381.22827	189.1
[M+CH3COO]-	395.24392	192.2
[M+Na-2H]-	357.20474	186.6
[M]+	336.22952	178.3
[M]-	336.23062	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

185.1

[M+Na]+

359.21929

189.4

[M-H]-

335.22279

184.4

[M+NH4]+

354.26389

209.0

[M+K]+

375.19323

183.9

[M+H-H2O]+

319.22733

180.3

[M+HCOO]-

381.22827

189.1

[M+CH3COO]-

395.24392

192.2

[M+Na-2H]-

357.20474

186.6

[M]+

336.22952

178.3

[M]-

336.23062

178.3

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

Diterpenoid sp-ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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