PubChemLite - {(1r,3alphas,4s,5s,7alphar)-1-[(1r)-1,5-dimethylhexyl]-5-[(1r,4s)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7-alpha-methyloctahydro-1h-inden-4-yl}acetaldehyde (C27H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]([C@H]2CC=O)[C@]3(CC[C@@H](CC3=O)O)C)C

InChI

InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1

InChIKey

YAKOGNWFSAFQBB-MCFZVKJISA-N

Compound name

2-[(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

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]+	419.35198	208.2
[M+Na]+	441.33392	209.2
[M-H]-	417.33742	211.5
[M+NH4]+	436.37852	224.5
[M+K]+	457.30786	204.3
[M+H-H2O]+	401.34196	202.7
[M+HCOO]-	463.34290	215.5
[M+CH3COO]-	477.35855	229.8
[M+Na-2H]-	439.31937	199.8
[M]+	418.34415	203.6
[M]-	418.34525	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

208.2

[M+Na]+

441.33392

209.2

[M-H]-

417.33742

211.5

[M+NH4]+

436.37852

224.5

[M+K]+

457.30786

204.3

[M+H-H2O]+

401.34196

202.7

[M+HCOO]-

463.34290

215.5

[M+CH3COO]-

477.35855

229.8

[M+Na-2H]-

439.31937

199.8

[M]+

418.34415

203.6

[M]-

418.34525

203.6

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

{(1r,3alphas,4s,5s,7alphar)-1-[(1r)-1,5-dimethylhexyl]-5-[(1r,4s)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7-alpha-methyloctahydro-1h-inden-4-yl}acetaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe