PubChemLite - 12-epi-scalaradial (C27H40O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C=O)C=O)C)C)(C)C)C

InChI

InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1

InChIKey

ADWFEADZGIHPDE-VYGQJASISA-N

Compound name

[(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate

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]+	429.29994	201.8
[M+Na]+	451.28188	207.2
[M-H]-	427.28538	205.3
[M+NH4]+	446.32648	222.4
[M+K]+	467.25582	202.9
[M+H-H2O]+	411.28992	194.1
[M+HCOO]-	473.29086	207.2
[M+CH3COO]-	487.30651	233.1
[M+Na-2H]-	449.26733	201.8
[M]+	428.29211	199.3
[M]-	428.29321	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

201.8

[M+Na]+

451.28188

207.2

[M-H]-

427.28538

205.3

[M+NH4]+

446.32648

222.4

[M+K]+

467.25582

202.9

[M+H-H2O]+

411.28992

194.1

[M+HCOO]-

473.29086

207.2

[M+CH3COO]-

487.30651

233.1

[M+Na-2H]-

449.26733

201.8

[M]+

428.29211

199.3

[M]-

428.29321

199.3

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

12-epi-scalaradial

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe