CID 135449343

Betanidin

Structural Information

Molecular Formula
C18H16N2O8
SMILES
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1
InChIKey
BBJUSJOGHYQDQX-WODDMCJRSA-N
Compound name
(2S)-4-[(E)-2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

326
References

485
Patents

388.09067 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09795 186.9
[M+Na]+ 411.07989 194.1
[M+NH4]+ 406.12449 188.1
[M+K]+ 427.05383 195.8
[M-H]- 387.08339 183.3
[M+Na-2H]- 409.06534 185.1
[M]+ 388.09012 186.0
[M]- 388.09122 186.0
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