CID 5359551

Esculamine hydrochloride

Structural Information

Molecular Formula
C15H19NO6
SMILES
CC1=CC(=O)OC2=C(C(=C(C=C12)O)O)CN(CCO)CCO
InChI
InChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3
InChIKey
VQSXXDXNONIOGW-UHFFFAOYSA-N
Compound name
8-[[bis(2-hydroxyethyl)amino]methyl]-6,7-dihydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
Patents

309.12125 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12853 168.6
[M+Na]+ 332.11047 176.5
[M-H]- 308.11397 170.6
[M+NH4]+ 327.15507 181.4
[M+K]+ 348.08441 174.7
[M+H-H2O]+ 292.11851 161.8
[M+HCOO]- 354.11945 186.8
[M+CH3COO]- 368.13510 204.3
[M+Na-2H]- 330.09592 172.2
[M]+ 309.12070 173.2
[M]- 309.12180 173.2
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