PubChemLite - Stoloniferone a (C28H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)O)C

InChI

InChI=1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28-/m1/s1

InChIKey

BXTRMZFDQUQQDL-XPVRLNRQSA-N

Compound name

(1S,2R,7S,9R,11S,12S,15R,16R,18R)-18-hydroxy-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-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]+	427.32068	204.1
[M+Na]+	449.30262	208.9
[M-H]-	425.30612	208.5
[M+NH4]+	444.34722	218.2
[M+K]+	465.27656	205.1
[M+H-H2O]+	409.31066	199.5
[M+HCOO]-	471.31160	205.4
[M+CH3COO]-	485.32725	234.1
[M+Na-2H]-	447.28807	200.2
[M]+	426.31285	204.3
[M]-	426.31395	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.32068

204.1

[M+Na]+

449.30262

208.9

[M-H]-

425.30612

208.5

[M+NH4]+

444.34722

218.2

[M+K]+

465.27656

205.1

[M+H-H2O]+

409.31066

199.5

[M+HCOO]-

471.31160

205.4

[M+CH3COO]-

485.32725

234.1

[M+Na-2H]-

447.28807

200.2

[M]+

426.31285

204.3

[M]-

426.31395

204.3

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

Stoloniferone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe