CID 6478569

[(2r,3s,4r,5r)-2,3,5-triacetoxy-6-[(2e)-2-(8-chloro-6,12-dioxo-4ah-indolo[2,1-b]quinazolin-2-ylidene)ethoxy]tetrahydropyran-4-yl] acetate

Structural Information

Molecular Formula
C30H27ClN2O12
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C)OC/C=C/2\C=CC3C(=C2)C(=O)N4C5=C(C=C(C=C5)Cl)C(=O)C4=N3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H27ClN2O12/c1-13(34)41-24-25(42-14(2)35)29(45-30(44-16(4)37)26(24)43-15(3)36)40-10-9-17-5-7-21-19(11-17)28(39)33-22-8-6-18(31)12-20(22)23(38)27(33)32-21/h5-9,11-12,21,24-26,29-30H,10H2,1-4H3/b17-9+/t21?,24-,25-,26+,29?,30+/m1/s1
InChIKey
WUMXIMHTOFNPHQ-NFBNRADTSA-N
Compound name
[(2R,3S,4R,5R)-2,3,5-triacetyloxy-6-[(2E)-2-(8-chloro-6,12-dioxo-4aH-indolo[2,1-b]quinazolin-2-ylidene)ethoxy]oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.12524 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.13252 236.0
[M+Na]+ 665.11446 240.5
[M-H]- 641.11796 242.7
[M+NH4]+ 660.15906 237.6
[M+K]+ 681.08840 241.5
[M+H-H2O]+ 625.12250 228.0
[M+HCOO]- 687.12344 238.0
[M+CH3COO]- 701.13909 268.9
[M+Na-2H]- 663.09991 230.4
[M]+ 642.12469 247.7
[M]- 642.12579 247.7
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.