PubChemLite - Liquoric acid (C30H44O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C(=O)C=C4[C@]3(C[C@@H]5[C@@]6([C@H]4C[C@@]([C@@H](C6)O5)(C)C(=O)O)C)C)C)(C)C)O

InChI

InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1

InChIKey

NGWKGSCSHDHHAJ-YPFQVHCOSA-N

Compound name

(1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-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]+	485.32616	212.0
[M+Na]+	507.30810	218.9
[M-H]-	483.31160	212.6
[M+NH4]+	502.35270	235.2
[M+K]+	523.28204	213.1
[M+H-H2O]+	467.31614	203.1
[M+HCOO]-	529.31708	207.1
[M+CH3COO]-	543.33273	217.1
[M+Na-2H]-	505.29355	212.5
[M]+	484.31833	209.4
[M]-	484.31943	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

212.0

[M+Na]+

507.30810

218.9

[M-H]-

483.31160

212.6

[M+NH4]+

502.35270

235.2

[M+K]+

523.28204

213.1

[M+H-H2O]+

467.31614

203.1

[M+HCOO]-

529.31708

207.1

[M+CH3COO]-

543.33273

217.1

[M+Na-2H]-

505.29355

212.5

[M]+

484.31833

209.4

[M]-

484.31943

209.4

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

Liquoric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe