PubChemLite - Chebi:156465 (C26H38O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=C(C(=O)C(=C4O3)C)C(=O)OC)C)C)(CC[C@@H](C2(C)C)O)C

InChI

InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18-,24+,25-,26-/m0/s1

InChIKey

HZEVYBOSABKEMZ-CQUVUHMISA-N

Compound name

methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate

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]+	431.27918	197.1
[M+Na]+	453.26112	205.8
[M-H]-	429.26462	203.3
[M+NH4]+	448.30572	218.0
[M+K]+	469.23506	202.8
[M+H-H2O]+	413.26916	192.8
[M+HCOO]-	475.27010	204.7
[M+CH3COO]-	489.28575	231.7
[M+Na-2H]-	451.24657	196.6
[M]+	430.27135	198.4
[M]-	430.27245	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.27918

197.1

[M+Na]+

453.26112

205.8

[M-H]-

429.26462

203.3

[M+NH4]+

448.30572

218.0

[M+K]+

469.23506

202.8

[M+H-H2O]+

413.26916

192.8

[M+HCOO]-

475.27010

204.7

[M+CH3COO]-

489.28575

231.7

[M+Na-2H]-

451.24657

196.6

[M]+

430.27135

198.4

[M]-

430.27245

198.4

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

Chebi:156465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe