CID 5468494

Nsc670943

Structural Information

Molecular Formula
C21H21NO10
SMILES
CCOC(=O)N1C=CC2=C(C(=CC(=C21)/C(=C/C(=O)OC)/C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C21H21NO10/c1-6-32-21(27)22-8-7-11-16(20(26)31-5)14(19(25)30-4)9-12(17(11)22)13(18(24)29-3)10-15(23)28-2/h7-10H,6H2,1-5H3/b13-10-
InChIKey
PDDHSLMNTPSNMD-RAXLEYEMSA-N
Compound name
1-O-ethyl 4-O,5-O-dimethyl 7-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]indole-1,4,5-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.11655 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.123826 195.0
[M+Na]+ 470.105768 201.5
[M-H]- 446.109274 198.8
[M+NH4]+ 465.150373 205.3
[M+K]+ 486.079708 202.9
[M+H-H2O]+ 430.113810 188.1
[M+HCOO]- 492.114751 213.3
[M+CH3COO]- 506.130401 229.0
[M+Na-2H]- 468.091216 191.1
[M]+ 447.11600142 208.1
[M]- 447.11709858 208.1
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

No patent data available for this compound.