CID 21139920

Sapogenins

Structural Information

Molecular Formula
C27H44O2
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]4CCC6[C@@]5(CCCC6)C)C)C)OC1
InChI
InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
INLFWQCRAJUDCR-IQVMEADQSA-N
Compound name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1079
References

5296
Patents

400.33414 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 203.0
[M+Na]+ 423.32336 205.8
[M-H]- 399.32686 209.4
[M+NH4]+ 418.36796 224.2
[M+K]+ 439.29730 200.1
[M+H-H2O]+ 383.33140 194.6
[M+HCOO]- 445.33234 203.4
[M+CH3COO]- 459.34799 209.1
[M+Na-2H]- 421.30881 197.3
[M]+ 400.33359 192.5
[M]- 400.33469 192.5
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.