CID 14836014

Episceptrumgenin

Structural Information

Molecular Formula
C27H40O3
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@]16CCC(=C)CO6
InChI
InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
IGBSLGDQPHOZBX-OOCAKNLUSA-N
Compound name
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 203.4
[M+Na]+ 435.28698 207.9
[M-H]- 411.29048 209.5
[M+NH4]+ 430.33158 223.9
[M+K]+ 451.26092 201.7
[M+H-H2O]+ 395.29502 196.1
[M+HCOO]- 457.29596 204.2
[M+CH3COO]- 471.31161 209.8
[M+Na-2H]- 433.27243 198.7
[M]+ 412.29721 194.3
[M]- 412.29831 194.3
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.