O-acetyljervine (C29H41NO4)

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)OC(=O)C)C)NC1

InChI

InChI=1S/C29H41NO4/c1-15-12-23-26(30-14-15)17(3)29(34-23)11-9-21-22-7-6-19-13-20(33-18(4)31)8-10-28(19,5)25(22)27(32)24(21)16(29)2/h6,15,17,20-23,25-26,30H,7-14H2,1-5H3/t15-,17+,20-,21-,22-,23+,25+,26-,28-,29-/m0/s1

InChIKey

UQVIFHXKIPQADQ-CXKDDGKJSA-N

Compound name

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[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]-3-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]+	468.310836	218.1
[M+Na]+	490.292778	222.2
[M-H]-	466.296284	222.6
[M+NH4]+	485.337383	234.6
[M+K]+	506.266718	215.8
[M+H-H2O]+	450.300820	210.6
[M+HCOO]-	512.301761	218.3
[M+CH3COO]-	526.317411	223.2
[M+Na-2H]-	488.278226	210.0
[M]+	467.30301142	211.4
[M]-	467.30410858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.310836

218.1

[M+Na]+

490.292778

222.2

[M-H]-

466.296284

222.6

[M+NH4]+

485.337383

234.6

[M+K]+

506.266718

215.8

[M+H-H2O]+

450.300820

210.6

[M+HCOO]-

512.301761

218.3

[M+CH3COO]-

526.317411

223.2

[M+Na-2H]-

488.278226

210.0

[M]+

467.30301142

211.4

[M]-

467.30410858

211.4

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

O-acetyljervine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe