PubChemLite - 32-ketoeburicol (C31H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O

InChI

InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(4)23-14-18-31(19-32)25-11-12-26-28(5,6)27(33)15-16-29(26,7)24(25)13-17-30(23,31)8/h19-20,22-23,26-27,33H,3,9-18H2,1-2,4-8H3/t22-,23-,26+,27+,29-,30-,31-/m1/s1

InChIKey

SRGDGDSDQBHQSM-VAPIERHISA-N

Compound name

(3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carbaldehyde

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]+	455.38835	216.4
[M+Na]+	477.37029	219.2
[M-H]-	453.37379	217.8
[M+NH4]+	472.41489	237.0
[M+K]+	493.34423	212.5
[M+H-H2O]+	437.37833	210.9
[M+HCOO]-	499.37927	218.7
[M+CH3COO]-	513.39492	239.0
[M+Na-2H]-	475.35574	210.1
[M]+	454.38052	211.6
[M]-	454.38162	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.38835

216.4

[M+Na]+

477.37029

219.2

[M-H]-

453.37379

217.8

[M+NH4]+

472.41489

237.0

[M+K]+

493.34423

212.5

[M+H-H2O]+

437.37833

210.9

[M+HCOO]-

499.37927

218.7

[M+CH3COO]-

513.39492

239.0

[M+Na-2H]-

475.35574

210.1

[M]+

454.38052

211.6

[M]-

454.38162

211.6

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

32-ketoeburicol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe