CID 330877

Rosmaricine

Structural Information

Molecular Formula
C20H27NO4
SMILES
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O
InChI
InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3
InChIKey
NFXKGLBUURRKEA-UHFFFAOYSA-N
Compound name
8-amino-3,4-dihydroxy-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
2
Annotation Hits

4
References

101
Patents

345.194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20128 180.2
[M+Na]+ 368.18322 189.4
[M+NH4]+ 363.22782 190.4
[M+K]+ 384.15716 182.9
[M-H]- 344.18672 183.2
[M+Na-2H]- 366.16867 181.5
[M]+ 345.19345 182.5
[M]- 345.19455 182.5
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