PubChemLite - 128230-03-5 (C24H31ClO6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(C2=CO1)C(C(O3)(C(C)C(C)O)O)C(=O)C)C)Cl

InChI

InChI=1S/C24H31ClO6/c1-7-12(2)8-9-16-10-17-18(11-30-16)20-19(15(5)27)24(29,13(3)14(4)26)31-23(20,6)22(28)21(17)25/h8-14,19-20,26,29H,7H2,1-6H3/b9-8+/t12-,13?,14?,19?,20?,23-,24?/m0/s1

InChIKey

FVQFDNWSJTWBCG-HSYIISPWSA-N

Compound name

(6aS)-9-acetyl-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromen-6-one

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	203.5
[M+Na]+	473.17012	210.7
[M-H]-	449.17362	207.1
[M+NH4]+	468.21472	217.8
[M+K]+	489.14406	208.0
[M+H-H2O]+	433.17816	201.4
[M+HCOO]-	495.17910	207.2
[M+CH3COO]-	509.19475	231.7
[M+Na-2H]-	471.15557	200.4
[M]+	450.18035	209.9
[M]-	450.18145	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18818

203.5

[M+Na]+

473.17012

210.7

[M-H]-

449.17362

207.1

[M+NH4]+

468.21472

217.8

[M+K]+

489.14406

208.0

[M+H-H2O]+

433.17816

201.4

[M+HCOO]-

495.17910

207.2

[M+CH3COO]-

509.19475

231.7

[M+Na-2H]-

471.15557

200.4

[M]+

450.18035

209.9

[M]-

450.18145

209.9

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

128230-03-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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