PubChemLite - Erythrodiol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O

InChI

InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

InChIKey

PSZDOEIIIJFCFE-OSQDELBUSA-N

Compound name

(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

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	211.2
[M+Na]+	465.37029	216.5
[M-H]-	441.37379	212.4
[M+NH4]+	460.41489	234.3
[M+K]+	481.34423	209.5
[M+H-H2O]+	425.37833	200.6
[M+HCOO]-	487.37927	209.5
[M+CH3COO]-	501.39492	216.1
[M+Na-2H]-	463.35574	211.2
[M]+	442.38052	203.1
[M]-	442.38162	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

211.2

[M+Na]+

465.37029

216.5

[M-H]-

441.37379

212.4

[M+NH4]+

460.41489

234.3

[M+K]+

481.34423

209.5

[M+H-H2O]+

425.37833

200.6

[M+HCOO]-

487.37927

209.5

[M+CH3COO]-

501.39492

216.1

[M+Na-2H]-

463.35574

211.2

[M]+

442.38052

203.1

[M]-

442.38162

203.1

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

Erythrodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe