CID 11953910

Lampranthin ii

Structural Information

Molecular Formula
C34H35N2O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C(=C3)C[C@H]([N+]4=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p+1/t19-,21-,26+,28+,29-,30+,34+/m0/s1
InChIKey
BRMDRKOAVZEJCS-WPUGSIMNSA-O
Compound name
(2S,4E)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]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
3
Annotation Hits

0
References

9
Patents

727.19867 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.20595 243.5
[M+Na]+ 750.18789 247.6
[M-H]- 726.19139 240.3
[M+NH4]+ 745.23249 245.4
[M+K]+ 766.16183 241.5
[M+H-H2O]+ 710.19593 229.3
[M+HCOO]- 772.19687 247.0
[M+CH3COO]- 786.21252 250.8
[M+Na-2H]- 748.17334 260.2
[M]+ 727.19812 266.8
[M]- 727.19922 266.8
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.