CID 12305426

Kammogenin

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
InChI
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
InChIKey
VSDHOXTXGGJBPB-CIKVEIHBSA-N
Compound name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

444.28757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 208.2
[M+Na]+ 467.27679 213.5
[M-H]- 443.28029 213.5
[M+NH4]+ 462.32139 227.1
[M+K]+ 483.25073 208.4
[M+H-H2O]+ 427.28483 202.6
[M+HCOO]- 489.28577 207.5
[M+CH3COO]- 503.30142 214.4
[M+Na-2H]- 465.26224 203.6
[M]+ 444.28702 201.6
[M]- 444.28812 201.6
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