PubChemLite - (3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate (C23H28O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4(C3CC(C4)(C)C)O)C=O)C)O)O

InChI

InChI=1S/C23H28O6/c1-12-5-14(25)6-15(26)18(12)20(27)29-16-8-22(4)17-9-21(2,3)11-23(17,28)7-13(10-24)19(16)22/h5-7,10,16-17,19,25-26,28H,8-9,11H2,1-4H3

InChIKey

CYANGADGENNSLV-UHFFFAOYSA-N

Compound name

(3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-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]+	401.19588	197.0
[M+Na]+	423.17782	204.0
[M-H]-	399.18132	201.9
[M+NH4]+	418.22242	209.8
[M+K]+	439.15176	202.5
[M+H-H2O]+	383.18586	189.0
[M+HCOO]-	445.18680	207.7
[M+CH3COO]-	459.20245	221.6
[M+Na-2H]-	421.16327	196.3
[M]+	400.18805	208.0
[M]-	400.18915	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.19588

197.0

[M+Na]+

423.17782

204.0

[M-H]-

399.18132

201.9

[M+NH4]+

418.22242

209.8

[M+K]+

439.15176

202.5

[M+H-H2O]+

383.18586

189.0

[M+HCOO]-

445.18680

207.7

[M+CH3COO]-

459.20245

221.6

[M+Na-2H]-

421.16327

196.3

[M]+

400.18805

208.0

[M]-

400.18915

208.0

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

(3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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