PubChemLite - Pennogenin (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1

InChI

InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1

InChIKey

SYYHBUHOUUETMI-WJOMMTHPSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol

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]+	431.31560	206.4
[M+Na]+	453.29754	211.5
[M-H]-	429.30104	211.5
[M+NH4]+	448.34214	227.5
[M+K]+	469.27148	206.0
[M+H-H2O]+	413.30558	199.5
[M+HCOO]-	475.30652	205.6
[M+CH3COO]-	489.32217	212.6
[M+Na-2H]-	451.28299	203.3
[M]+	430.30777	198.7
[M]-	430.30887	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

206.4

[M+Na]+

453.29754

211.5

[M-H]-

429.30104

211.5

[M+NH4]+

448.34214

227.5

[M+K]+

469.27148

206.0

[M+H-H2O]+

413.30558

199.5

[M+HCOO]-

475.30652

205.6

[M+CH3COO]-

489.32217

212.6

[M+Na-2H]-

451.28299

203.3

[M]+

430.30777

198.7

[M]-

430.30887

198.7

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

Pennogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe