CID 76281246

Celosianin i

Structural Information

Molecular Formula
C39H41N2O21
SMILES
C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p+1/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38+,39-/m0/s1
InChIKey
VYAFZESLHLWKCS-QBXHKHJLSA-O
Compound name
(2S,4E)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

873.22015 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.22743 264.6
[M+Na]+ 896.20937 266.6
[M-H]- 872.21287 262.8
[M+NH4]+ 891.25397 266.3
[M+K]+ 912.18331 262.8
[M+H-H2O]+ 856.21741 253.0
[M+HCOO]- 918.21835 267.4
[M+CH3COO]- 932.23400 270.6
[M+Na-2H]- 894.19482 284.5
[M]+ 873.21960 286.4
[M]- 873.22070 286.4
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.