CID 56842711

Einecs 288-695-9

Structural Information

Molecular Formula
C34H34N2O10
SMILES
CC1=C2C=CC=C1NC(=O)OC(OC(=O)N2)(COC3=C(C=C(C=C3)CCOC4=CC=C(C=C4)C(C)C)OC(=O)C=C)C(=C)C(=O)O
InChI
InChI=1S/C34H34N2O10/c1-6-30(37)44-29-18-23(16-17-42-25-13-11-24(12-14-25)20(2)3)10-15-28(29)43-19-34(22(5)31(38)39)45-32(40)35-26-8-7-9-27(21(26)4)36-33(41)46-34/h6-15,18,20H,1,5,16-17,19H2,2-4H3,(H,35,40)(H,36,41)(H,38,39)
InChIKey
YPDHKTGJGYRIIA-UHFFFAOYSA-N
Compound name
2-[13-methyl-3,7-dioxo-5-[[4-[2-(4-propan-2-ylphenoxy)ethyl]-2-prop-2-enoyloxyphenoxy]methyl]-4,6-dioxa-2,8-diazabicyclo[7.3.1]trideca-1(13),9,11-trien-5-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.2214 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22868 247.2
[M+Na]+ 653.21062 249.1
[M-H]- 629.21412 247.8
[M+NH4]+ 648.25522 240.5
[M+K]+ 669.18456 249.3
[M+H-H2O]+ 613.21866 239.4
[M+HCOO]- 675.21960 250.0
[M+CH3COO]- 689.23525 260.3
[M+Na-2H]- 651.19607 242.3
[M]+ 630.22085 249.6
[M]- 630.22195 249.6
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.