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]+ 448.12383 195.0
[M+Na]+ 470.10577 201.5
[M-H]- 446.10927 198.8
[M+NH4]+ 465.15037 205.3
[M+K]+ 486.07971 202.9
[M+H-H2O]+ 430.11381 188.1
[M+HCOO]- 492.11475 213.3
[M+CH3COO]- 506.13040 229.0
[M+Na-2H]- 468.09122 191.1
[M]+ 447.11600 208.1
[M]- 447.11710 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.