PubChemLite - Isonuatigenin (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@](CO6)(C)O

InChI

InChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey

NHBDEADLHQSGDF-SGKAZYAESA-N

Compound name

(1S,2S,3'S,4S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',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.

Isonuatigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe