CID 330878

N-methylrosmaricine

Structural Information

Molecular Formula
C21H29NO4
SMILES
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)NC)O)O
InChI
InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3
InChIKey
RCODLXKABFVUOP-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-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
1
Annotation Hits

0
References

0
Patents

359.20966 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.21694 184.3
[M+Na]+ 382.19888 193.6
[M+NH4]+ 377.24348 194.5
[M+K]+ 398.17282 186.7
[M-H]- 358.20238 187.4
[M+Na-2H]- 380.18433 185.8
[M]+ 359.20911 186.7
[M]- 359.21021 186.7
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.