PubChemLite - Pfaffic acid (C29H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O

InChI

InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1

InChIKey

AXDBORJNOUXIBC-FZVIGMKHSA-N

Compound name

(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-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]+	441.33632	210.0
[M+Na]+	463.31826	216.9
[M-H]-	439.32176	211.6
[M+NH4]+	458.36286	237.5
[M+K]+	479.29220	207.7
[M+H-H2O]+	423.32630	202.2
[M+HCOO]-	485.32724	209.4
[M+CH3COO]-	499.34289	215.9
[M+Na-2H]-	461.30371	207.7
[M]+	440.32849	205.0
[M]-	440.32959	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.33632

210.0

[M+Na]+

463.31826

216.9

[M-H]-

439.32176

211.6

[M+NH4]+

458.36286

237.5

[M+K]+

479.29220

207.7

[M+H-H2O]+

423.32630

202.2

[M+HCOO]-

485.32724

209.4

[M+CH3COO]-

499.34289

215.9

[M+Na-2H]-

461.30371

207.7

[M]+

440.32849

205.0

[M]-

440.32959

205.0

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

Pfaffic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe