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 184.4
[M+Na]+ 382.19888 191.7
[M-H]- 358.20238 188.6
[M+NH4]+ 377.24348 203.5
[M+K]+ 398.17282 188.1
[M+H-H2O]+ 342.20692 179.4
[M+HCOO]- 404.20786 194.8
[M+CH3COO]- 418.22351 220.1
[M+Na-2H]- 380.18433 185.0
[M]+ 359.20911 183.8
[M]- 359.21021 183.8
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.