PubChemLite - Sclerophytin a (C20H34O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CCC(=C)[C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)O)(C)O

InChI

InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1

InChIKey

BEAXQAULPSVWQY-QXXRKKQISA-N

Compound name

(1R,2R,6R,7R,8R,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12,13-triol

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]+	339.25298	206.8
[M+Na]+	361.23492	207.2
[M-H]-	337.23842	206.1
[M+NH4]+	356.27952	206.3
[M+K]+	377.20886	205.5
[M+H-H2O]+	321.24296	197.8
[M+HCOO]-	383.24390	206.7
[M+CH3COO]-	397.25955	207.0
[M+Na-2H]-	359.22037	207.4
[M]+	338.24515	206.3
[M]-	338.24625	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.25298

206.8

[M+Na]+

361.23492

207.2

[M-H]-

337.23842

206.1

[M+NH4]+

356.27952

206.3

[M+K]+

377.20886

205.5

[M+H-H2O]+

321.24296

197.8

[M+HCOO]-

383.24390

206.7

[M+CH3COO]-

397.25955

207.0

[M+Na-2H]-

359.22037

207.4

[M]+

338.24515

206.3

[M]-

338.24625

206.3

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

Sclerophytin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe