PubChemLite - Chembl2237348 (C31H49NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC/C(=N\O)/C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C

InChI

InChI=1S/C31H49NO3/c1-26(2)15-17-31(25(33)35-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32-34)27(3,4)22(28)11-14-30(23,29)7/h9,21-23,34H,10-19H2,1-8H3/b32-24+/t21-,22-,23+,28-,29+,30+,31-/m0/s1

InChIKey

OQNODWYKFOWXLK-ISIARLJFSA-N

Compound name

methyl (4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-10-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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]+	484.37853	213.8
[M+Na]+	506.36047	218.6
[M-H]-	482.36397	216.8
[M+NH4]+	501.40507	236.0
[M+K]+	522.33441	213.6
[M+H-H2O]+	466.36851	203.2
[M+HCOO]-	528.36945	214.9
[M+CH3COO]-	542.38510	245.4
[M+Na-2H]-	504.34592	214.8
[M]+	483.37070	208.2
[M]-	483.37180	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.37853

213.8

[M+Na]+

506.36047

218.6

[M-H]-

482.36397

216.8

[M+NH4]+

501.40507

236.0

[M+K]+

522.33441

213.6

[M+H-H2O]+

466.36851

203.2

[M+HCOO]-

528.36945

214.9

[M+CH3COO]-

542.38510

245.4

[M+Na-2H]-

504.34592

214.8

[M]+

483.37070

208.2

[M]-

483.37180

208.2

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

Chembl2237348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe