PubChemLite - 6-o-methylarmillaridin (C25H31ClO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)OC)C

InChI

InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3

InChIKey

OFHJKWNSOIQOPB-UHFFFAOYSA-N

Compound name

(3-formyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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]+	463.18818	202.9
[M+Na]+	485.17012	211.6
[M-H]-	461.17362	210.2
[M+NH4]+	480.21472	215.9
[M+K]+	501.14406	209.6
[M+H-H2O]+	445.17816	195.5
[M+HCOO]-	507.17910	212.0
[M+CH3COO]-	521.19475	235.7
[M+Na-2H]-	483.15557	201.8
[M]+	462.18035	220.4
[M]-	462.18145	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.18818

202.9

[M+Na]+

485.17012

211.6

[M-H]-

461.17362

210.2

[M+NH4]+

480.21472

215.9

[M+K]+

501.14406

209.6

[M+H-H2O]+

445.17816

195.5

[M+HCOO]-

507.17910

212.0

[M+CH3COO]-

521.19475

235.7

[M+Na-2H]-

483.15557

201.8

[M]+

462.18035

220.4

[M]-

462.18145

220.4

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

6-o-methylarmillaridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe