PubChemLite - Gniditrin (C37H42O10)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C=C/C=C/C(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C

InChI

InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+

InChIKey

NEIGQRKMHFDLTK-JXXNAEBBSA-N

Compound name

[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate

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]+	647.28508	232.2
[M+Na]+	669.26702	238.1
[M-H]-	645.27052	238.7
[M+NH4]+	664.31162	238.8
[M+K]+	685.24096	237.7
[M+H-H2O]+	629.27506	230.1
[M+HCOO]-	691.27600	226.7
[M+CH3COO]-	705.29165	236.0
[M+Na-2H]-	667.25247	232.6
[M]+	646.27725	241.2
[M]-	646.27835	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.28508

232.2

[M+Na]+

669.26702

238.1

[M-H]-

645.27052

238.7

[M+NH4]+

664.31162

238.8

[M+K]+

685.24096

237.7

[M+H-H2O]+

629.27506

230.1

[M+HCOO]-

691.27600

226.7

[M+CH3COO]-

705.29165

236.0

[M+Na-2H]-

667.25247

232.6

[M]+

646.27725

241.2

[M]-

646.27835

241.2

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

Gniditrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe