CID 171037426

Daturmeteside a

Structural Information

Molecular Formula
C28H46O6
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](CC(=C)[C@@](C)(CO)O)O
InChI
InChI=1S/C28H46O6/c1-15(27(4,34)14-29)10-22(31)16(2)19-6-7-20-25-21(8-9-26(19,20)3)28(5)17(12-23(25)32)11-18(30)13-24(28)33/h12,16,18-25,29-34H,1,6-11,13-14H2,2-5H3/t16-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-/m0/s1
InChIKey
YKNITYKHRVWARB-BSAFZUPGSA-N
Compound name
(1S,3R,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R,6S)-3,6,7-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-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

478.32944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.33672 219.6
[M+Na]+ 501.31866 219.3
[M-H]- 477.32216 214.5
[M+NH4]+ 496.36326 231.9
[M+K]+ 517.29260 214.7
[M+H-H2O]+ 461.32670 217.4
[M+HCOO]- 523.32764 214.2
[M+CH3COO]- 537.34329 232.6
[M+Na-2H]- 499.30411 213.6
[M]+ 478.32889 211.6
[M]- 478.32999 211.6
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.