CID 441893

Ruscogenin

Structural Information

Molecular Formula
C27H42O4
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@@H](C[C@@H](C6)O)O)C)C)C)OC1
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)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
QMQIQBOGXYYATH-IDABPMKMSA-N
Compound name
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

66
References

2573
Patents

430.30832 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.