PubChemLite - 3,9-dihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (C21H18O7)

Structural Information

Molecular Formula

SMILES

CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)O

InChI

InChI=1S/C21H18O7/c1-21-5-3-4-12(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(22)7-13(15)26-2/h6-8,12,22,25H,3-5H2,1-2H3

InChIKey

QZGXXZPRJHSVTD-UHFFFAOYSA-N

Compound name

3,9-dihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

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]+	383.11254	183.5
[M+Na]+	405.09448	192.8
[M-H]-	381.09798	188.0
[M+NH4]+	400.13908	197.8
[M+K]+	421.06842	191.2
[M+H-H2O]+	365.10252	174.9
[M+HCOO]-	427.10346	191.1
[M+CH3COO]-	441.11911	193.0
[M+Na-2H]-	403.07993	190.1
[M]+	382.10471	186.9
[M]-	382.10581	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.11254

183.5

[M+Na]+

405.09448

192.8

[M-H]-

381.09798

188.0

[M+NH4]+

400.13908

197.8

[M+K]+

421.06842

191.2

[M+H-H2O]+

365.10252

174.9

[M+HCOO]-

427.10346

191.1

[M+CH3COO]-

441.11911

193.0

[M+Na-2H]-

403.07993

190.1

[M]+

382.10471

186.9

[M]-

382.10581

186.9

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

3,9-dihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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