PubChemLite - Coriandrinonediol (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2C[C@@H](C4[C@]3(CCC5[C@@]4(C(=O)CCC5(C)C)C)C)O)C)(C)C)O

InChI

InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19?,20-,21+,22?,24?,27-,28+,29+,30+/m0/s1

InChIKey

GGVUQGXIFKUXHY-RFXAPONZSA-N

Compound name

(6aR,6aR,6bR,8aR,12aR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picen-1-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]+	459.38328	212.4
[M+Na]+	481.36522	219.5
[M+NH4]+	476.40982	228.4
[M+K]+	497.33916	202.2
[M-H]-	457.36872	214.7
[M+Na-2H]-	479.35067	216.2
[M]+	458.37545	215.0
[M]-	458.37655	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

212.4

[M+Na]+

481.36522

219.5

[M+NH4]+

476.40982

228.4

[M+K]+

497.33916

202.2

[M-H]-

457.36872

214.7

[M+Na-2H]-

479.35067

216.2

[M]+

458.37545

215.0

[M]-

458.37655

215.0

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

Coriandrinonediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe