(3beta,21alphah)-22(30)-hopene-3,29-diol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5C4(CCC5C(=C)CO)C)C)C)C

InChI

InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3

InChIKey

SUMUIPKPDFCHLW-UHFFFAOYSA-N

Compound name

3-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-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]+	443.388346	214.2
[M+Na]+	465.370288	218.0
[M-H]-	441.373794	214.8
[M+NH4]+	460.414893	237.2
[M+K]+	481.344228	209.7
[M+H-H2O]+	425.378330	206.6
[M+HCOO]-	487.379271	212.2
[M+CH3COO]-	501.394921	218.6
[M+Na-2H]-	463.355736	209.6
[M]+	442.38052142	204.6
[M]-	442.38161858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

214.2

[M+Na]+

465.370288

218.0

[M-H]-

441.373794

214.8

[M+NH4]+

460.414893

237.2

[M+K]+

481.344228

209.7

[M+H-H2O]+

425.378330

206.6

[M+HCOO]-

487.379271

212.2

[M+CH3COO]-

501.394921

218.6

[M+Na-2H]-

463.355736

209.6

[M]+

442.38052142

204.6

[M]-

442.38161858

204.6

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

(3beta,21alphah)-22(30)-hopene-3,29-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe