CID 323604

Nsc285139

Structural Information

Molecular Formula
C46H48O24
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)OC)OC4C(C(C(C(O4)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C5=CC=C(C=C5)OC)C(=O)OC)OC(=O)C
InChI
InChI=1S/C46H48O24/c1-19(47)61-35-37(63-21(3)49)41(65-23(5)51)45(69-39(35)43(55)59-9)67-33-29(25-11-15-27(57-7)16-12-25)32(54)34(30(31(33)53)26-13-17-28(58-8)18-14-26)68-46-42(66-24(6)52)38(64-22(4)50)36(62-20(2)48)40(70-46)44(56)60-10/h11-18,35-42,45-46H,1-10H3
InChIKey
RJRJGFYJDKOEKG-UHFFFAOYSA-N
Compound name
methyl 3,4,5-triacetyloxy-6-[2,5-bis(4-methoxyphenyl)-3,6-dioxo-4-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxycyclohexa-1,4-dien-1-yl]oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.25354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.26082 302.2
[M+Na]+ 1007.2428 303.0
[M-H]- 983.24626 308.1
[M+NH4]+ 1002.2874 304.4
[M+K]+ 1023.2167 288.0
[M+H-H2O]+ 967.25080 289.4
[M+HCOO]- 1029.2517 304.9
[M+CH3COO]- 1043.2674 307.3
[M+Na-2H]- 1005.2282 328.6
[M]+ 984.25299 321.0
[M]- 984.25409 321.0
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.