CID 12305700

(4e)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid

Structural Information

Molecular Formula
C24H27N2O16S
SMILES
C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p+1
InChIKey
OZXPZOHWSFDUDY-UHFFFAOYSA-O
Compound name
(4E)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)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

0
Patents

631.10815 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.11543 220.9
[M+Na]+ 654.09737 225.5
[M-H]- 630.10087 216.4
[M+NH4]+ 649.14197 222.7
[M+K]+ 670.07131 220.2
[M+H-H2O]+ 614.10541 208.7
[M+HCOO]- 676.10635 224.8
[M+CH3COO]- 690.12200 242.7
[M+Na-2H]- 652.08282 235.3
[M]+ 631.10760 241.0
[M]- 631.10870 241.0
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.