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
2
Annotation Hits

66
References

2048
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 207.6
[M+Na]+ 453.29754 214.5
[M+NH4]+ 448.34214 220.7
[M+K]+ 469.27148 206.4
[M-H]- 429.30104 212.8
[M+Na-2H]- 451.28299 205.6
[M]+ 430.30777 210.4
[M]- 430.30887 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe