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

1
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

literature stripe

Patent stripe

patents stripe