PubChemLite - (8r)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione (C33H40O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC12CC3[C@H](C(C1=O)(C(=O)C(C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C=C(C)C)C

InChI

InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25?,31?,32?,33?/m1/s1

InChIKey

OXIJJPXPEHKVOL-ZYMSUFFDSA-N

Compound name

(8R)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-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]+	501.29994	220.8
[M+Na]+	523.28188	223.0
[M-H]-	499.28538	217.2
[M+NH4]+	518.32648	239.9
[M+K]+	539.25582	216.8
[M+H-H2O]+	483.28992	212.2
[M+HCOO]-	545.29086	219.0
[M+CH3COO]-	559.30651	252.6
[M+Na-2H]-	521.26733	220.9
[M]+	500.29211	225.1
[M]-	500.29321	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29994

220.8

[M+Na]+

523.28188

223.0

[M-H]-

499.28538

217.2

[M+NH4]+

518.32648

239.9

[M+K]+

539.25582

216.8

[M+H-H2O]+

483.28992

212.2

[M+HCOO]-

545.29086

219.0

[M+CH3COO]-

559.30651

252.6

[M+Na-2H]-

521.26733

220.9

[M]+

500.29211

225.1

[M]-

500.29321

225.1

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

(8r)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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