PubChemLite - 4,11,13,15-tetrahydroridentin b (C15H24O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)[C@@H](C(=O)O3)C)C)O)O

InChI

InChI=1S/C15H24O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13-,15-/m0/s1

InChIKey

GAPZIAIPNAGPQZ-UIUPBXLSSA-N

Compound name

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-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]+	269.17473	161.4
[M+Na]+	291.15667	168.6
[M-H]-	267.16017	164.3
[M+NH4]+	286.20127	181.9
[M+K]+	307.13061	165.8
[M+H-H2O]+	251.16471	157.9
[M+HCOO]-	313.16565	172.3
[M+CH3COO]-	327.18130	196.4
[M+Na-2H]-	289.14212	161.8
[M]+	268.16690	157.9
[M]-	268.16800	157.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

269.17473

161.4

[M+Na]+

291.15667

168.6

[M-H]-

267.16017

164.3

[M+NH4]+

286.20127

181.9

[M+K]+

307.13061

165.8

[M+H-H2O]+

251.16471

157.9

[M+HCOO]-

313.16565

172.3

[M+CH3COO]-

327.18130

196.4

[M+Na-2H]-

289.14212

161.8

[M]+

268.16690

157.9

[M]-

268.16800

157.9

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

4,11,13,15-tetrahydroridentin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe