PubChemLite - 39203-98-0 (C37H24O5)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)C(=O)C3=CC=CC(=C3O)C4=CC=C(C=C4)OC5=CC=C(C=C5)C6=CC=C(C=C6)OC7=CC=C2C=C7)O

InChI

InChI=1S/C37H24O5/c38-35-31-3-1-5-33(35)37(40)34-6-2-4-32(36(34)39)26-13-21-30(22-14-26)42-28-17-9-24(10-18-28)23-7-15-27(16-8-23)41-29-19-11-25(31)12-20-29/h1-22,38-39H

InChIKey

OMYARDXFIUGFSY-UHFFFAOYSA-N

Compound name

34,35-dihydroxy-6,26-dioxaheptacyclo[25.2.2.22,5.27,10.222,25.111,15.117,21]nonatriaconta-1(30),2(39),3,5(38),7,9,11(35),12,14,17,19,21(34),22(33),23,25(32),27(31),28,36-octadecaen-16-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]+	549.16963	195.8
[M+Na]+	571.15157	180.8
[M-H]-	547.15507	176.8
[M+NH4]+	566.19617	191.8
[M+K]+	587.12551	189.0
[M+H-H2O]+	531.15961	188.8
[M+HCOO]-	593.16055	183.4
[M+CH3COO]-	607.17620	187.5
[M+Na-2H]-	569.13702	198.3
[M]+	548.16180	190.6
[M]-	548.16290	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.16963

195.8

[M+Na]+

571.15157

180.8

[M-H]-

547.15507

176.8

[M+NH4]+

566.19617

191.8

[M+K]+

587.12551

189.0

[M+H-H2O]+

531.15961

188.8

[M+HCOO]-

593.16055

183.4

[M+CH3COO]-

607.17620

187.5

[M+Na-2H]-

569.13702

198.3

[M]+

548.16180

190.6

[M]-

548.16290

190.6

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

39203-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe