CID 478344

Chembl64554

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CC1(CC2(CC(C3=CC(=C(C=C32)O)[N+](=O)[O-])(C)C)C4=C1C=CC(=C4[N+](=O)[O-])O)C
InChI
InChI=1S/C21H22N2O6/c1-19(2)9-21(17-11(19)5-6-15(24)18(17)23(28)29)10-20(3,4)12-7-14(22(26)27)16(25)8-13(12)21/h5-8,24-25H,9-10H2,1-4H3
InChIKey
MCRHMHKHIGHINP-UHFFFAOYSA-N
Compound name
1,1,1',1'-tetramethyl-4,6'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

398.1478 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 190.8
[M+Na]+ 421.13702 198.0
[M-H]- 397.14052 196.5
[M+NH4]+ 416.18162 210.0
[M+K]+ 437.11096 185.3
[M+H-H2O]+ 381.14506 195.4
[M+HCOO]- 443.14600 208.3
[M+CH3COO]- 457.16165 208.7
[M+Na-2H]- 419.12247 198.2
[M]+ 398.14725 189.5
[M]- 398.14835 189.5
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