CID 85251748

Schidigeragenin c

Structural Information

Molecular Formula
C27H42O4
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)O)O)C)C)OC16CCC(=C)CO6
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h16-24,28-29H,1,5-14H2,2-4H3
InChIKey
VCEIEQKXIVAQBX-UHFFFAOYSA-N
Compound name
7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

430.30832 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 207.4
[M+Na]+ 453.297538 211.2
[M-H]- 429.301044 211.9
[M+NH4]+ 448.342143 226.5
[M+K]+ 469.271478 205.1
[M+H-H2O]+ 413.305580 201.3
[M+HCOO]- 475.306521 205.2
[M+CH3COO]- 489.322171 212.8
[M+Na-2H]- 451.282986 201.7
[M]+ 430.30777142 197.3
[M]- 430.30886858 197.3
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