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]+ 359.18528 183.7
[M+Na]+ 381.16722 192.7
[M-H]- 357.17072 185.7
[M+NH4]+ 376.21182 199.7
[M+K]+ 397.14116 188.7
[M+H-H2O]+ 341.17526 178.1
[M+HCOO]- 403.17620 195.9
[M+CH3COO]- 417.19185 216.5
[M+Na-2H]- 379.15267 183.6
[M]+ 358.17745 186.5
[M]- 358.17855 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.