CID 5369749

Gniditrin

Structural Information

Molecular Formula
C37H42O10
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

compound 2d structure
1
Annotation Hits

5
References

0
Patents

646.2778 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28508 237.3
[M+Na]+ 669.26702 243.3
[M+NH4]+ 664.31162 246.0
[M+K]+ 685.24096 237.3
[M-H]- 645.27052 246.4
[M+Na-2H]- 667.25247 237.0
[M]+ 646.27725 242.3
[M]- 646.27835 242.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.