PubChemLite - 10',16',20'-trihydroxy-2',3,7',9',13',17',17'-heptamethylspiro[oxolane-5,5'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-1(12)-ene]-2,3',11'-trione (C30H42O7)

Structural Information

Molecular Formula

SMILES

CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3=O)C)C(CC6C5(CCC(C6(C)C)O)C)O)O)C

InChI

InChI=1S/C30H42O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-18,21,24,31-32,35H,8-12H2,1-7H3

InChIKey

FLFQDUNKJSXJOT-UHFFFAOYSA-N

Compound name

10',16',20'-trihydroxy-2',3,7',9',13',17',17'-heptamethylspiro[oxolane-5,5'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-1(12)-ene]-2,3',11'-trione

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]+	515.30028	215.7
[M+Na]+	537.28222	225.5
[M-H]-	513.28572	220.8
[M+NH4]+	532.32682	238.7
[M+K]+	553.25616	218.8
[M+H-H2O]+	497.29026	215.3
[M+HCOO]-	559.29120	216.0
[M+CH3COO]-	573.30685	223.0
[M+Na-2H]-	535.26767	211.7
[M]+	514.29245	215.3
[M]-	514.29355	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30028

215.7

[M+Na]+

537.28222

225.5

[M-H]-

513.28572

220.8

[M+NH4]+

532.32682

238.7

[M+K]+

553.25616

218.8

[M+H-H2O]+

497.29026

215.3

[M+HCOO]-

559.29120

216.0

[M+CH3COO]-

573.30685

223.0

[M+Na-2H]-

535.26767

211.7

[M]+

514.29245

215.3

[M]-

514.29355

215.3

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

10',16',20'-trihydroxy-2',3,7',9',13',17',17'-heptamethylspiro[oxolane-5,5'-pentacyclo[10.8.0.02,9.04,8.013,18]icos-1(12)-ene]-2,3',11'-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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