PubChemLite - Pristimerin (C30H40O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O

InChI

InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

InChIKey

JFACETXYABVHFD-WXPPGMDDSA-N

Compound name

methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

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]+	465.29994	211.1
[M+Na]+	487.28188	218.9
[M-H]-	463.28538	214.8
[M+NH4]+	482.32648	232.3
[M+K]+	503.25582	213.4
[M+H-H2O]+	447.28992	200.9
[M+HCOO]-	509.29086	214.6
[M+CH3COO]-	523.30651	217.8
[M+Na-2H]-	485.26733	212.9
[M]+	464.29211	209.5
[M]-	464.29321	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.29994

211.1

[M+Na]+

487.28188

218.9

[M-H]-

463.28538

214.8

[M+NH4]+

482.32648

232.3

[M+K]+

503.25582

213.4

[M+H-H2O]+

447.28992

200.9

[M+HCOO]-

509.29086

214.6

[M+CH3COO]-

523.30651

217.8

[M+Na-2H]-

485.26733

212.9

[M]+

464.29211

209.5

[M]-

464.29321

209.5

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

Pristimerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe