CID 12311129

Isonuatigenin

Structural Information

Molecular Formula
C27H42O4
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

compound 2d structure
1
Annotation Hits

0
References

36
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.