CID 6914004

Gomphrenin-i

Structural Information

Molecular Formula
C24H27N2O13
SMILES
C\1[C@H](NC(=C/C1=C/C=[N+]2[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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p+1/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChIKey
YUDKHXMQDKVDGU-FMOSSLLZSA-O
Compound name
(2S,4E)-4-[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-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

551.1513 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15858 214.5
[M+Na]+ 574.14052 217.5
[M+NH4]+ 569.18512 215.9
[M+K]+ 590.11446 219.7
[M-H]- 550.14402 209.2
[M+Na-2H]- 572.12597 229.2
[M]+ 551.15075 213.8
[M]- 551.15185 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.