CID 9910474

Neoruscogenin

Structural Information

Molecular Formula
C27H40O4
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([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H40O4/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/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
ALTRINCJVPIQNK-NHIXJPGBSA-N
Compound name
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[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

7
References

81
Patents

428.29266 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 207.0
[M+Na]+ 451.28188 213.9
[M+NH4]+ 446.32648 219.8
[M+K]+ 467.25582 205.8
[M-H]- 427.28538 212.0
[M+Na-2H]- 449.26733 204.9
[M]+ 428.29211 209.6
[M]- 428.29321 209.6
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