PubChemLite - Rhododaurichromanic acid a (C23H30O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C([C@H]3[C@@H]4[C@H]([C@]3(C)CCC=C(C)C)CC[C@@]4(O2)C)C(=C1C(=O)O)O

InChI

InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22+,23+/m1/s1

InChIKey

VIAZDVYHRVWLBY-YKXVBRIPSA-N

Compound name

(1S,9S,12R,13S,14S)-3-hydroxy-5,9,13-trimethyl-13-(4-methylpent-3-enyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-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]+	371.22170	196.0
[M+Na]+	393.20364	201.7
[M-H]-	369.20714	199.1
[M+NH4]+	388.24824	208.7
[M+K]+	409.17758	200.4
[M+H-H2O]+	353.21168	187.5
[M+HCOO]-	415.21262	204.2
[M+CH3COO]-	429.22827	222.3
[M+Na-2H]-	391.18909	194.4
[M]+	370.21387	207.5
[M]-	370.21497	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

196.0

[M+Na]+

393.20364

201.7

[M-H]-

369.20714

199.1

[M+NH4]+

388.24824

208.7

[M+K]+

409.17758

200.4

[M+H-H2O]+

353.21168

187.5

[M+HCOO]-

415.21262

204.2

[M+CH3COO]-

429.22827

222.3

[M+Na-2H]-

391.18909

194.4

[M]+

370.21387

207.5

[M]-

370.21497

207.5

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

Rhododaurichromanic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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