PubChemLite - Jervine (C27H39NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1

InChI

InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

InChIKey

CLEXYFLHGFJONT-DNMILWOZSA-N

Compound name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-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]+	426.30028	208.7
[M+Na]+	448.28222	216.9
[M+NH4]+	443.32682	220.2
[M+K]+	464.25616	209.8
[M-H]-	424.28572	212.6
[M+Na-2H]-	446.26767	206.2
[M]+	425.29245	211.1
[M]-	425.29355	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.30028

208.7

[M+Na]+

448.28222

216.9

[M+NH4]+

443.32682

220.2

[M+K]+

464.25616

209.8

[M-H]-

424.28572

212.6

[M+Na-2H]-

446.26767

206.2

[M]+

425.29245

211.1

[M]-

425.29355

211.1

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

Jervine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe