CID 90658633

Gomphrenin i

Structural Information

Molecular Formula
C24H26N2O13
SMILES
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChIKey
IKCBLEDGTPAJDE-FTNGGYTGSA-N
Compound name
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

550.1435 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.15078 221.9
[M+Na]+ 573.13272 224.7
[M+NH4]+ 568.17732 223.0
[M+K]+ 589.10666 226.5
[M-H]- 549.13622 216.4
[M+Na-2H]- 571.11817 235.8
[M]+ 550.14295 221.0
[M]- 550.14405 221.0
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

No patent data available for this compound.