PubChemLite - 7beta,22-dihydroxyhopane (C30H52O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C1CC[C@@]3(C2CCC4[C@]3([C@H](CC5[C@@]4(CCCC5(C)C)C)O)C)C)C(C)(C)O

InChI

InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)22-11-10-21-27(5)16-12-19(26(3,4)32)20(27)13-17-29(21,7)30(22,8)24(31)18-23(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20?,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1

InChIKey

YNIZXMIANPITRJ-FKDRSRRISA-N

Compound name

(3S,5aR,5bR,6S,11aS,13bS)-3-(2-hydroxypropan-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-6-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]+	445.40401	215.5
[M+Na]+	467.38595	219.7
[M-H]-	443.38945	216.3
[M+NH4]+	462.43055	238.7
[M+K]+	483.35989	212.3
[M+H-H2O]+	427.39399	208.5
[M+HCOO]-	489.39493	212.8
[M+CH3COO]-	503.41058	220.2
[M+Na-2H]-	465.37140	213.7
[M]+	444.39618	207.0
[M]-	444.39728	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

215.5

[M+Na]+

467.38595

219.7

[M-H]-

443.38945

216.3

[M+NH4]+

462.43055

238.7

[M+K]+

483.35989

212.3

[M+H-H2O]+

427.39399

208.5

[M+HCOO]-

489.39493

212.8

[M+CH3COO]-

503.41058

220.2

[M+Na-2H]-

465.37140

213.7

[M]+

444.39618

207.0

[M]-

444.39728

207.0

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

7beta,22-dihydroxyhopane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe