CID 171120007

Daturmeteside c

Structural Information

Molecular Formula
C28H46O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)O)C)[C@@H](C/C(=C(/C)\CO)/C)O
InChI
InChI=1S/C28H46O5/c1-15(16(2)14-29)10-23(31)17(3)20-6-7-21-26-22(8-9-27(20,21)4)28(5)18(12-24(26)32)11-19(30)13-25(28)33/h12,17,19-26,29-33H,6-11,13-14H2,1-5H3/b16-15-/t17-,19+,20+,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1
InChIKey
DHZUJPSVEBKTKG-KLSGLDTHSA-N
Compound name
(1S,3R,7S,8S,9S,10R,13R,14S,17R)-17-[(Z,2S,3R)-3,7-dihydroxy-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.33453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.34181 217.8
[M+Na]+ 485.32375 217.7
[M-H]- 461.32725 214.0
[M+NH4]+ 480.36835 231.5
[M+K]+ 501.29769 212.5
[M+H-H2O]+ 445.33179 214.6
[M+HCOO]- 507.33273 214.3
[M+CH3COO]- 521.34838 232.0
[M+Na-2H]- 483.30920 208.7
[M]+ 462.33398 209.5
[M]- 462.33508 209.5
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.