PubChemLite - (3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate (C24H29ClO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C

InChI

InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3

InChIKey

RCBZBPPFXBBNCD-UHFFFAOYSA-N

Compound name

(3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-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]+	481.16238	204.5
[M+Na]+	503.14432	213.3
[M-H]-	479.14782	208.6
[M+NH4]+	498.18892	216.7
[M+K]+	519.11826	211.6
[M+H-H2O]+	463.15236	199.7
[M+HCOO]-	525.15330	209.6
[M+CH3COO]-	539.16895	232.8
[M+Na-2H]-	501.12977	204.7
[M]+	480.15455	220.6
[M]-	480.15565	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.16238

204.5

[M+Na]+

503.14432

213.3

[M-H]-

479.14782

208.6

[M+NH4]+

498.18892

216.7

[M+K]+

519.11826

211.6

[M+H-H2O]+

463.15236

199.7

[M+HCOO]-

525.15330

209.6

[M+CH3COO]-

539.16895

232.8

[M+Na-2H]-

501.12977

204.7

[M]+

480.15455

220.6

[M]-

480.15565

220.6

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

(3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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