PubChemLite - 3-oxo-8-multifloren-29-oic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33)

InChIKey

XKLPFWHBIRYSNP-UHFFFAOYSA-N

Compound name

2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

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]+	455.35198	209.6
[M+Na]+	477.33392	215.2
[M-H]-	453.33742	211.9
[M+NH4]+	472.37852	232.5
[M+K]+	493.30786	209.3
[M+H-H2O]+	437.34196	199.4
[M+HCOO]-	499.34290	208.7
[M+CH3COO]-	513.35855	214.9
[M+Na-2H]-	475.31937	209.7
[M]+	454.34415	202.7
[M]-	454.34525	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

209.6

[M+Na]+

477.33392

215.2

[M-H]-

453.33742

211.9

[M+NH4]+

472.37852

232.5

[M+K]+

493.30786

209.3

[M+H-H2O]+

437.34196

199.4

[M+HCOO]-

499.34290

208.7

[M+CH3COO]-

513.35855

214.9

[M+Na-2H]-

475.31937

209.7

[M]+

454.34415

202.7

[M]-

454.34525

202.7

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

3-oxo-8-multifloren-29-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe