PubChemLite - Jervinone (C27H37NO3)

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]5CCC6=CC(=O)CC[C@@]6([C@H]5C(=O)C4=C3C)C)C)NC1

InChI

InChI=1S/C27H37NO3/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/h12,14,16,19-21,23-24,28H,5-11,13H2,1-4H3/t14-,16+,19-,20-,21+,23+,24-,26-,27-/m0/s1

InChIKey

KLTPAUQDYRELPI-WKWNSBFHSA-N

Compound name

(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione

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]+	424.28462	207.3
[M+Na]+	446.26656	212.9
[M-H]-	422.27006	212.3
[M+NH4]+	441.31116	225.7
[M+K]+	462.24050	205.4
[M+H-H2O]+	406.27460	199.4
[M+HCOO]-	468.27554	209.2
[M+CH3COO]-	482.29119	213.6
[M+Na-2H]-	444.25201	200.6
[M]+	423.27679	199.1
[M]-	423.27789	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.28462

207.3

[M+Na]+

446.26656

212.9

[M-H]-

422.27006

212.3

[M+NH4]+

441.31116

225.7

[M+K]+

462.24050

205.4

[M+H-H2O]+

406.27460

199.4

[M+HCOO]-

468.27554

209.2

[M+CH3COO]-

482.29119

213.6

[M+Na-2H]-

444.25201

200.6

[M]+

423.27679

199.1

[M]-

423.27789

199.1

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

Jervinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe