PubChemLite - Nsc 31324 (C28H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C

InChI

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+

InChIKey

VXOZCESVZIRHCJ-BQYQJAHWSA-N

Compound name

5-[(E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

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]+	429.33632	208.0
[M+Na]+	451.31826	213.8
[M+NH4]+	446.36286	222.3
[M+K]+	467.29220	202.1
[M-H]-	427.32176	210.0
[M+Na-2H]-	449.30371	205.1
[M]+	428.32849	209.9
[M]-	428.32959	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

208.0

[M+Na]+

451.31826

213.8

[M+NH4]+

446.36286

222.3

[M+K]+

467.29220

202.1

[M-H]-

427.32176

210.0

[M+Na-2H]-

449.30371

205.1

[M]+

428.32849

209.9

[M]-

428.32959

209.9

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

Nsc 31324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe