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 217.8
[M+Na]+ 573.13272 220.0
[M-H]- 549.13622 212.5
[M+NH4]+ 568.17732 217.9
[M+K]+ 589.10666 216.1
[M+H-H2O]+ 533.14076 203.2
[M+HCOO]- 595.14170 220.1
[M+CH3COO]- 609.15735 242.7
[M+Na-2H]- 571.11817 230.6
[M]+ 550.14295 225.1
[M]- 550.14405 225.1
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.