PubChemLite - Daturadiol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]1CC(CC2)(C)C)C

InChI

InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1

InChIKey

JYNBNJRQZZSLPN-NYVWVNPOSA-N

Compound name

(3S,4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol

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]+	443.38835	210.5
[M+Na]+	465.37029	218.6
[M+NH4]+	460.41489	227.5
[M+K]+	481.34423	200.4
[M-H]-	441.37379	213.7
[M+Na-2H]-	463.35574	215.5
[M]+	442.38052	213.6
[M]-	442.38162	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

210.5

[M+Na]+

465.37029

218.6

[M+NH4]+

460.41489

227.5

[M+K]+

481.34423

200.4

[M-H]-

441.37379

213.7

[M+Na-2H]-

463.35574

215.5

[M]+

442.38052

213.6

[M]-

442.38162

213.6

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

Daturadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe