PubChemLite - (3beta,11alpha,13beta)-3,11,13-oleananetriol (C30H52O3)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C4(CCC5C(C(CCC5(C4C(CC3(C2C1)O)O)C)O)(C)C)C)C)C)C

InChI

InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3

InChIKey

PVMLWBWORNCCPQ-UHFFFAOYSA-N

Compound name

4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol

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]+	461.39891	212.3
[M+Na]+	483.38085	218.5
[M-H]-	459.38435	212.4
[M+NH4]+	478.42545	236.0
[M+K]+	499.35479	212.3
[M+H-H2O]+	443.38889	203.2
[M+HCOO]-	505.38983	207.9
[M+CH3COO]-	519.40548	216.8
[M+Na-2H]-	481.36630	212.8
[M]+	460.39108	204.5
[M]-	460.39218	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

212.3

[M+Na]+

483.38085

218.5

[M-H]-

459.38435

212.4

[M+NH4]+

478.42545

236.0

[M+K]+

499.35479

212.3

[M+H-H2O]+

443.38889

203.2

[M+HCOO]-

505.38983

207.9

[M+CH3COO]-

519.40548

216.8

[M+Na-2H]-

481.36630

212.8

[M]+

460.39108

204.5

[M]-

460.39218

204.5

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

(3beta,11alpha,13beta)-3,11,13-oleananetriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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