CID 9950773

7-methylrosmanol

Structural Information

Molecular Formula
C21H28O5
SMILES
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O
InChI
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3
InChIKey
XNPVHIQPSAZTLC-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

105
Patents

360.19366 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 183.5
[M+Na]+ 383.18288 191.6
[M-H]- 359.18638 188.0
[M+NH4]+ 378.22748 202.9
[M+K]+ 399.15682 188.6
[M+H-H2O]+ 343.19092 178.7
[M+HCOO]- 405.19186 193.2
[M+CH3COO]- 419.20751 217.0
[M+Na-2H]- 381.16833 183.8
[M]+ 360.19311 185.1
[M]- 360.19421 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe