Rutarensin (C31H30O16)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O

InChI

InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)

InChIKey

ZTLZGWDERZVHNS-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	659.160676	246.2
[M+Na]+	681.142618	250.3
[M-H]-	657.146124	245.4
[M+NH4]+	676.187223	248.5
[M+K]+	697.116558	242.5
[M+H-H2O]+	641.150660	236.8
[M+HCOO]-	703.151601	250.2
[M+CH3COO]-	717.167251	267.8
[M+Na-2H]-	679.128066	266.7
[M]+	658.15285142	262.3
[M]-	658.15394858	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.160676

246.2

[M+Na]+

681.142618

250.3

[M-H]-

657.146124

245.4

[M+NH4]+

676.187223

248.5

[M+K]+

697.116558

242.5

[M+H-H2O]+

641.150660

236.8

[M+HCOO]-

703.151601

250.2

[M+CH3COO]-

717.167251

267.8

[M+Na-2H]-

679.128066

266.7

[M]+

658.15285142

262.3

[M]-

658.15394858

262.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rutarensin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe