CID 171120112

Dracocephalumoid c

Structural Information

Molecular Formula
C21H26O5
SMILES
CC1=C(C2=CC(=O)C3=C([C@]2(CC1)C)C(=C(C(=C3O)C[C@H](C)O)OC)O)C
InChI
InChI=1S/C21H26O5/c1-10-6-7-21(4)14(12(10)3)9-15(23)16-17(21)19(25)20(26-5)13(18(16)24)8-11(2)22/h9,11,22,24-25H,6-8H2,1-5H3/t11-,21-/m0/s1
InChIKey
ZLPQILOYTRHDCY-MQJDWESPSA-N
Compound name
(4aS)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-6-methoxy-1,2,4a-trimethyl-3,4-dihydrophenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.178 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 183.7
[M+Na]+ 381.167218 192.7
[M-H]- 357.170724 185.7
[M+NH4]+ 376.211823 199.7
[M+K]+ 397.141158 188.7
[M+H-H2O]+ 341.175260 178.1
[M+HCOO]- 403.176201 195.9
[M+CH3COO]- 417.191851 216.5
[M+Na-2H]- 379.152666 183.6
[M]+ 358.17745142 186.5
[M]- 358.17854858 186.5
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.