CID 89930775

1427388-03-1

Structural Information

Molecular Formula
C46H61NO18S
SMILES
CC(OCCOCCOC(=O)C=C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(=O)C=C)NC(=O)COC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C46H61NO18S/c1-7-42(49)59-25-19-53-16-22-56-33(4)63-30-46(31-64-34(5)57-23-17-54-20-26-60-43(50)8-2,32-65-35(6)58-24-18-55-21-27-61-44(51)9-3)47-41(48)29-62-36-14-15-40-38(28-36)45(52)37-12-10-11-13-39(37)66-40/h7-15,28,33-35H,1-3,16-27,29-32H2,4-6H3,(H,47,48)
InChIKey
XMNYRGASHYQPNU-UHFFFAOYSA-N
Compound name
2-[2-[1-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

947.36096 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.36824 308.2
[M+Na]+ 970.35018 314.6
[M-H]- 946.35368 313.8
[M+NH4]+ 965.39478 329.4
[M+K]+ 986.32412 311.1
[M+H-H2O]+ 930.35822 312.8
[M+HCOO]- 992.35916 313.5
[M+CH3COO]- 1006.3748 314.6
[M+Na-2H]- 968.33563 291.1
[M]+ 947.36041 317.9
[M]- 947.36151 317.9
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

patents stripe