PubChemLite - 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC5C(C4)O5)C)C)O)O

InChI

InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3

InChIKey

WDGGOKUICSKRHH-UHFFFAOYSA-N

Compound name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-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]+	447.34688	207.1
[M+Na]+	469.32882	208.9
[M-H]-	445.33232	208.6
[M+NH4]+	464.37342	217.9
[M+K]+	485.30276	205.7
[M+H-H2O]+	429.33686	203.8
[M+HCOO]-	491.33780	203.4
[M+CH3COO]-	505.35345	237.5
[M+Na-2H]-	467.31427	200.0
[M]+	446.33905	204.9
[M]-	446.34015	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

207.1

[M+Na]+

469.32882

208.9

[M-H]-

445.33232

208.6

[M+NH4]+

464.37342

217.9

[M+K]+

485.30276

205.7

[M+H-H2O]+

429.33686

203.8

[M+HCOO]-

491.33780

203.4

[M+CH3COO]-

505.35345

237.5

[M+Na-2H]-

467.31427

200.0

[M]+

446.33905

204.9

[M]-

446.34015

204.9

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

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe