CID 5469093

Nsc682985

Structural Information

Molecular Formula
C36H34N4O14
SMILES
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)/C=C(/C(=O)NCCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)OC(=O)C)OC(=O)C)OC(=O)C)/C#N)\C#N
InChI
InChI=1S/C36H34N4O14/c1-19(41)49-29-13-25(14-30(50-20(2)42)33(29)53-23(5)45)11-27(17-37)35(47)39-9-7-8-10-40-36(48)28(18-38)12-26-15-31(51-21(3)43)34(54-24(6)46)32(16-26)52-22(4)44/h11-16H,7-10H2,1-6H3,(H,39,47)(H,40,48)/b27-11+,28-12+
InChIKey
MVSPBAALAPXEJR-NXMZODBASA-N
Compound name
[2,3-diacetyloxy-5-[(E)-2-cyano-3-[4-[[(E)-2-cyano-3-(3,4,5-triacetyloxyphenyl)prop-2-enoyl]amino]butylamino]-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.20715 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.21443 293.0
[M+Na]+ 769.19637 292.2
[M-H]- 745.19987 344.1
[M+NH4]+ 764.24097 346.6
[M+K]+ 785.17031 283.0
[M+H-H2O]+ 729.20441 278.0
[M+HCOO]- 791.20535 329.8
[M+CH3COO]- 805.22100 283.8
[M+Na-2H]- 767.18182 309.1
[M]+ 746.20660 309.5
[M]- 746.20770 309.5
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.