CID 641595

Pandanamine

Structural Information

Molecular Formula
C18H23NO4
SMILES
CC1=C/C(=C/CCCNCCC/C=C/2\OC(=O)C(=C2)C)/OC1=O
InChI
InChI=1S/C18H23NO4/c1-13-11-15(22-17(13)20)7-3-5-9-19-10-6-4-8-16-12-14(2)18(21)23-16/h7-8,11-12,19H,3-6,9-10H2,1-2H3/b15-7-,16-8-
InChIKey
UFHQEIRNGIAWOB-DUGOVBPYSA-N
Compound name
(5Z)-3-methyl-5-[4-[[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]amino]butylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

317.16272 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 177.9
[M+Na]+ 340.15194 184.4
[M-H]- 316.15544 185.6
[M+NH4]+ 335.19654 193.3
[M+K]+ 356.12588 181.7
[M+H-H2O]+ 300.15998 172.2
[M+HCOO]- 362.16092 200.1
[M+CH3COO]- 376.17657 208.6
[M+Na-2H]- 338.13739 176.8
[M]+ 317.16217 181.9
[M]- 317.16327 181.9
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