CID 135440050

(s)-dnpa

Structural Information

Molecular Formula
C16H14O5
SMILES
CC1=C2C(=CC3=C(C2=O)C(=CC=C3)O)C[C@H](O1)CC(=O)O
InChI
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
InChIKey
HHXSOTFPYPQSBU-NSHDSACASA-N
Compound name
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

286.08414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 160.7
[M+Na]+ 309.07336 169.4
[M-H]- 285.07686 164.6
[M+NH4]+ 304.11796 176.2
[M+K]+ 325.04730 166.7
[M+H-H2O]+ 269.08140 154.4
[M+HCOO]- 331.08234 175.9
[M+CH3COO]- 345.09799 199.7
[M+Na-2H]- 307.05881 165.2
[M]+ 286.08359 162.0
[M]- 286.08469 162.0
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