PubChemLite - Heterobetulin (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2[C@H]3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)CO)O)C)C)(C)C)O)C

InChI

InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1

InChIKey

SAJCKXGPHBRCAY-GFNMRPMFSA-N

Compound name

(3S,6aR,6aR,6bR,8S,8aS,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-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]+	459.38328	215.0
[M+Na]+	481.36522	222.6
[M+NH4]+	476.40982	230.0
[M+K]+	497.33916	206.4
[M-H]-	457.36872	217.4
[M+Na-2H]-	479.35067	217.6
[M]+	458.37545	217.5
[M]-	458.37655	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

215.0

[M+Na]+

481.36522

222.6

[M+NH4]+

476.40982

230.0

[M+K]+

497.33916

206.4

[M-H]-

457.36872

217.4

[M+Na-2H]-

479.35067

217.6

[M]+

458.37545

217.5

[M]-

458.37655

217.5

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

Heterobetulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe