CID 6603693

205391-02-2

Structural Information

Molecular Formula
C24H18N2O7
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC(=C(C=C5C(=O)O3)N)N
InChI
InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3
InChIKey
PTSUYDXEEKDBQU-UHFFFAOYSA-N
Compound name
(6'-acetyloxy-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

87
References

417
Patents

446.1114 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11868 203.4
[M+Na]+ 469.10062 212.6
[M-H]- 445.10412 213.1
[M+NH4]+ 464.14522 215.8
[M+K]+ 485.07456 211.8
[M+H-H2O]+ 429.10866 195.4
[M+HCOO]- 491.10960 219.1
[M+CH3COO]- 505.12525 213.2
[M+Na-2H]- 467.08607 206.2
[M]+ 446.11085 208.6
[M]- 446.11195 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe