CID 441880

Convallagenin a

Structural Information

Molecular Formula
C27H44O5
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]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKey
ZUAUXYWVXMTADI-ZRUUGFNHSA-N
Compound name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,18-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

448.31888 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 210.4
[M+Na]+ 471.30810 214.7
[M-H]- 447.31160 213.8
[M+NH4]+ 466.35270 230.1
[M+K]+ 487.28204 209.4
[M+H-H2O]+ 431.31614 204.7
[M+HCOO]- 493.31708 206.6
[M+CH3COO]- 507.33273 215.5
[M+Na-2H]- 469.29355 206.4
[M]+ 448.31833 201.8
[M]- 448.31943 201.8
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

patents stripe