PubChemLite - Fumigaclavine c (C23H30N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C

InChI

InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1

InChIKey

OSICWVVWEXKSBD-LFAYTRTRSA-N

Compound name

[(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

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]+	367.23802	195.9
[M+Na]+	389.21996	203.1
[M-H]-	365.22346	197.0
[M+NH4]+	384.26456	210.7
[M+K]+	405.19390	196.7
[M+H-H2O]+	349.22800	188.5
[M+HCOO]-	411.22894	205.0
[M+CH3COO]-	425.24459	221.5
[M+Na-2H]-	387.20541	195.3
[M]+	366.23019	196.8
[M]-	366.23129	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.23802

195.9

[M+Na]+

389.21996

203.1

[M-H]-

365.22346

197.0

[M+NH4]+

384.26456

210.7

[M+K]+

405.19390

196.7

[M+H-H2O]+

349.22800

188.5

[M+HCOO]-

411.22894

205.0

[M+CH3COO]-

425.24459

221.5

[M+Na-2H]-

387.20541

195.3

[M]+

366.23019

196.8

[M]-

366.23129

196.8

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

Fumigaclavine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe