PubChemLite - Tro40303 (C26H47NO2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC/C(=N\O)/[C@]3(C)CCCO)C

InChI

InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1

InChIKey

OBKBVSFXEIFOMS-YVABUZGXSA-N

Compound name

3-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-hydroxyimino-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propan-1-ol

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]+	406.36798	206.6
[M+Na]+	428.34992	211.4
[M+NH4]+	423.39452	216.2
[M+K]+	444.32386	202.7
[M-H]-	404.35342	207.6
[M+Na-2H]-	426.33537	206.3
[M]+	405.36015	207.5
[M]-	405.36125	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.36798

206.6

[M+Na]+

428.34992

211.4

[M+NH4]+

423.39452

216.2

[M+K]+

444.32386

202.7

[M-H]-

404.35342

207.6

[M+Na-2H]-

426.33537

206.3

[M]+

405.36015

207.5

[M]-

405.36125

207.5

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

Tro40303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe