PubChemLite - Kalihinol f (C23H33N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2[N+]#[C-])(C)O)[C@]3(CC[C@H](O3)C(C)(C)[N+]#[C-])C)[N+]#[C-]

InChI

InChI=1S/C23H33N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,9-14H2,1-5H3/t15-,16-,17-,18-,19+,21-,22+,23+/m0/s1

InChIKey

WUFZGMUGDGETGF-DKNXKHEBSA-N

Compound name

(1R,2R,4aS,5S,8S,8aS)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-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]+	384.26454	202.3
[M+Na]+	406.24648	210.0
[M-H]-	382.24998	205.3
[M+NH4]+	401.29108	208.4
[M+K]+	422.22042	194.9
[M+H-H2O]+	366.25452	196.5
[M+HCOO]-	428.25546	201.6
[M+CH3COO]-	442.27111	237.6
[M+Na-2H]-	404.23193	200.0
[M]+	383.25671	190.3
[M]-	383.25781	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.26454

202.3

[M+Na]+

406.24648

210.0

[M-H]-

382.24998

205.3

[M+NH4]+

401.29108

208.4

[M+K]+

422.22042

194.9

[M+H-H2O]+

366.25452

196.5

[M+HCOO]-

428.25546

201.6

[M+CH3COO]-

442.27111

237.6

[M+Na-2H]-

404.23193

200.0

[M]+

383.25671

190.3

[M]-

383.25781

190.3

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

Kalihinol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe