CID 122391339

Indole-3-pyruvate imine dimer

Structural Information

Molecular Formula
C22H18N4O4
SMILES
C1=CC=C2C(=C1)C(=CN2)C(C(C3=CNC4=CC=CC=C43)C(=N)C(=O)O)C(=N)C(=O)O
InChI
InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30)
InChIKey
CKBGWXPNAUCVQQ-UHFFFAOYSA-N
Compound name
2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

402.1328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14008 189.4
[M+Na]+ 425.12202 192.9
[M-H]- 401.12552 191.6
[M+NH4]+ 420.16662 198.5
[M+K]+ 441.09596 187.9
[M+H-H2O]+ 385.13006 182.3
[M+HCOO]- 447.13100 203.9
[M+CH3COO]- 461.14665 221.2
[M+Na-2H]- 423.10747 188.5
[M]+ 402.13225 186.2
[M]- 402.13335 186.2
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.