PubChemLite - Nsc658581 (C38H52O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1CC2(C(=C(C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC3=CC(=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)C

InChI

InChI=1S/C38H52O5/c1-23(2)11-14-28(26(7)8)21-37-22-29(15-12-24(3)4)36(9,10)38(35(37)43,18-17-25(5)6)34(42)30(33(37)41)19-27-13-16-31(39)32(40)20-27/h11-13,16-17,20,28-29,39-41H,7,14-15,18-19,21-22H2,1-6,8-10H3

InChIKey

VJXOJGNMGGVHLA-UHFFFAOYSA-N

Compound name

3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]non-3-ene-2,9-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]+	589.38878	238.7
[M+Na]+	611.37072	241.3
[M-H]-	587.37422	238.2
[M+NH4]+	606.41532	247.9
[M+K]+	627.34466	235.5
[M+H-H2O]+	571.37876	234.5
[M+HCOO]-	633.37970	240.7
[M+CH3COO]-	647.39535	263.3
[M+Na-2H]-	609.35617	228.7
[M]+	588.38095	240.0
[M]-	588.38205	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.38878

238.7

[M+Na]+

611.37072

241.3

[M-H]-

587.37422

238.2

[M+NH4]+

606.41532

247.9

[M+K]+

627.34466

235.5

[M+H-H2O]+

571.37876

234.5

[M+HCOO]-

633.37970

240.7

[M+CH3COO]-

647.39535

263.3

[M+Na-2H]-

609.35617

228.7

[M]+

588.38095

240.0

[M]-

588.38205

240.0

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

Nsc658581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe