PubChemLite - Yuccagenin (C27H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1

InChIKey

ORXKASWXOVPKDV-UBWBUNFISA-N

Compound name

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-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	207.1
[M+Na]+	453.29754	211.5
[M-H]-	429.30104	212.2
[M+NH4]+	448.34214	226.5
[M+K]+	469.27148	206.1
[M+H-H2O]+	413.30558	200.8
[M+HCOO]-	475.30652	206.2
[M+CH3COO]-	489.32217	213.1
[M+Na-2H]-	451.28299	202.3
[M]+	430.30777	199.1
[M]-	430.30887	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

207.1

[M+Na]+

453.29754

211.5

[M-H]-

429.30104

212.2

[M+NH4]+

448.34214

226.5

[M+K]+

469.27148

206.1

[M+H-H2O]+

413.30558

200.8

[M+HCOO]-

475.30652

206.2

[M+CH3COO]-

489.32217

213.1

[M+Na-2H]-

451.28299

202.3

[M]+

430.30777

199.1

[M]-

430.30887

199.1

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

Yuccagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe