CID 392221

Nsc692354

Structural Information

Molecular Formula
C42H48N2O18
SMILES
CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)N3C4=CC=CC=C4C(=C3C5=C(C6=CC=CC=C6N5)CC(=O)OC)CC(=O)OC)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C42H48N2O18/c1-19(45)56-18-30-38(58-20(2)46)39(59-21(3)47)40(60-22(4)48)42(62-30)57-17-29-35(51)36(52)37(53)41(61-29)44-28-14-10-8-12-24(28)26(16-32(50)55-6)34(44)33-25(15-31(49)54-5)23-11-7-9-13-27(23)43-33/h7-14,29-30,35-43,51-53H,15-18H2,1-6H3
InChIKey
HPIMABRTKTZFES-UHFFFAOYSA-N
Compound name
methyl 2-[2-[3-(2-methoxy-2-oxoethyl)-1-[3,4,5-trihydroxy-6-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]indol-2-yl]-1H-indol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.2902 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.29748 273.3
[M+Na]+ 891.27942 276.6
[M-H]- 867.28292 275.4
[M+NH4]+ 886.32402 275.8
[M+K]+ 907.25336 271.0
[M+H-H2O]+ 851.28746 259.9
[M+HCOO]- 913.28840 276.7
[M+CH3COO]- 927.30405 279.7
[M+Na-2H]- 889.26487 286.5
[M]+ 868.28965 292.9
[M]- 868.29075 292.9
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

No patent data available for this compound.