PubChemLite - 10-(2-carboxycyclohexanecarbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid (C38H56O7)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC(=O)C4CCCCC4C(=O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)

InChIKey

IPIHZIYZLLMCRF-UHFFFAOYSA-N

Compound name

10-(2-carboxycyclohexanecarbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

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]+	625.40988	244.4
[M+Na]+	647.39182	245.2
[M-H]-	623.39532	245.2
[M+NH4]+	642.43642	258.4
[M+K]+	663.36576	242.4
[M+H-H2O]+	607.39986	234.1
[M+HCOO]-	669.40080	234.7
[M+CH3COO]-	683.41645	265.7
[M+Na-2H]-	645.37727	239.5
[M]+	624.40205	236.2
[M]-	624.40315	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.40988

244.4

[M+Na]+

647.39182

245.2

[M-H]-

623.39532

245.2

[M+NH4]+

642.43642

258.4

[M+K]+

663.36576

242.4

[M+H-H2O]+

607.39986

234.1

[M+HCOO]-

669.40080

234.7

[M+CH3COO]-

683.41645

265.7

[M+Na-2H]-

645.37727

239.5

[M]+

624.40205

236.2

[M]-

624.40315

236.2

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

10-(2-carboxycyclohexanecarbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe