PubChemLite - Arnamiol (C24H31ClO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C

InChI

InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3

InChIKey

OMAGQTXDHXASNM-UHFFFAOYSA-N

Compound name

[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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]+	451.18818	203.2
[M+Na]+	473.17012	210.8
[M-H]-	449.17362	208.0
[M+NH4]+	468.21472	213.6
[M+K]+	489.14406	208.4
[M+H-H2O]+	433.17816	195.7
[M+HCOO]-	495.17910	209.3
[M+CH3COO]-	509.19475	231.3
[M+Na-2H]-	471.15557	199.6
[M]+	450.18035	217.6
[M]-	450.18145	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18818

203.2

[M+Na]+

473.17012

210.8

[M-H]-

449.17362

208.0

[M+NH4]+

468.21472

213.6

[M+K]+

489.14406

208.4

[M+H-H2O]+

433.17816

195.7

[M+HCOO]-

495.17910

209.3

[M+CH3COO]-

509.19475

231.3

[M+Na-2H]-

471.15557

199.6

[M]+

450.18035

217.6

[M]-

450.18145

217.6

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

Arnamiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe