PubChemLite - Imperialine (C27H43NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O

InChI

InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1

InChIKey

IQDIERHFZVCNRZ-LRCDAWNTSA-N

Compound name

(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

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]+	430.33156	210.1
[M+Na]+	452.31350	212.0
[M-H]-	428.31700	209.8
[M+NH4]+	447.35810	227.2
[M+K]+	468.28744	203.9
[M+H-H2O]+	412.32154	200.6
[M+HCOO]-	474.32248	205.4
[M+CH3COO]-	488.33813	213.4
[M+Na-2H]-	450.29895	203.6
[M]+	429.32373	196.9
[M]-	429.32483	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.33156

210.1

[M+Na]+

452.31350

212.0

[M-H]-

428.31700

209.8

[M+NH4]+

447.35810

227.2

[M+K]+

468.28744

203.9

[M+H-H2O]+

412.32154

200.6

[M+HCOO]-

474.32248

205.4

[M+CH3COO]-

488.33813

213.4

[M+Na-2H]-

450.29895

203.6

[M]+

429.32373

196.9

[M]-

429.32483

196.9

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

Imperialine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe