CID 171120113

Dracocephalumoid d

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@H](CC1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C)O)O
InChI
InChI=1S/C20H28O6/c1-9(21)7-10-16(24)14-11(22)8-12-19(2,3)13(23)5-6-20(12,4)15(14)18(26)17(10)25/h9,12-13,21,23-26H,5-8H2,1-4H3/t9-,12+,13+,20+/m1/s1
InChIKey
LZMBNFAKNKQBQT-NNGOFWHYSA-N
Compound name
(2S,4aS,10aR)-2,5,6,8-tetrahydroxy-7-[(2R)-2-hydroxypropyl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 184.4
[M+Na]+ 387.177818 192.1
[M-H]- 363.181324 183.3
[M+NH4]+ 382.222423 200.6
[M+K]+ 403.151758 188.1
[M+H-H2O]+ 347.185860 180.7
[M+HCOO]- 409.186801 191.1
[M+CH3COO]- 423.202451 212.5
[M+Na-2H]- 385.163266 184.0
[M]+ 364.18805142 182.8
[M]- 364.18914858 182.8
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

No patent data available for this compound.