CID 5469094

Nsc682986

Structural Information

Molecular Formula
C37H36N4O14
SMILES
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)/C=C(/C(=O)NCCCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)OC(=O)C)OC(=O)C)OC(=O)C)/C#N)\C#N
InChI
InChI=1S/C37H36N4O14/c1-20(42)50-30-14-26(15-31(51-21(2)43)34(30)54-24(5)46)12-28(18-38)36(48)40-10-8-7-9-11-41-37(49)29(19-39)13-27-16-32(52-22(3)44)35(55-25(6)47)33(17-27)53-23(4)45/h12-17H,7-11H2,1-6H3,(H,40,48)(H,41,49)/b28-12+,29-13+
InChIKey
KDVLNMDZYSCTSU-UUYAOZHUSA-N
Compound name
[2,3-diacetyloxy-5-[(E)-2-cyano-3-[5-[[(E)-2-cyano-3-(3,4,5-triacetyloxyphenyl)prop-2-enoyl]amino]pentylamino]-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.2228 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.23008 294.7
[M+Na]+ 783.21202 344.6
[M-H]- 759.21552 346.2
[M+NH4]+ 778.25662 348.9
[M+K]+ 799.18596 284.6
[M+H-H2O]+ 743.22006 279.7
[M+HCOO]- 805.22100 331.9
[M+CH3COO]- 819.23665 285.4
[M+Na-2H]- 781.19747 310.9
[M]+ 760.22225 311.2
[M]- 760.22335 311.2
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.