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]+ 365.19588 184.4
[M+Na]+ 387.17782 192.1
[M-H]- 363.18132 183.3
[M+NH4]+ 382.22242 200.6
[M+K]+ 403.15176 188.1
[M+H-H2O]+ 347.18586 180.7
[M+HCOO]- 409.18680 191.1
[M+CH3COO]- 423.20245 212.5
[M+Na-2H]- 385.16327 184.0
[M]+ 364.18805 182.8
[M]- 364.18915 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.