CID 5271088

Ethyl (e,4s)-7-amino-4-(1h-indole-2-carbonylamino)-7-oxo-hept-2-enoate

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC2=CC=CC=C2N1
InChI
InChI=1S/C18H21N3O4/c1-2-25-17(23)10-8-13(7-9-16(19)22)20-18(24)15-11-12-5-3-4-6-14(12)21-15/h3-6,8,10-11,13,21H,2,7,9H2,1H3,(H2,19,22)(H,20,24)/b10-8+/t13-/m0/s1
InChIKey
SARGUQXVIOLYQN-FROQITRMSA-N
Compound name
ethyl (E,4S)-7-amino-4-(1H-indole-2-carbonylamino)-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

343.1532 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 182.1
[M+Na]+ 366.14242 186.1
[M-H]- 342.14592 183.0
[M+NH4]+ 361.18702 194.7
[M+K]+ 382.11636 182.4
[M+H-H2O]+ 326.15046 174.0
[M+HCOO]- 388.15140 201.8
[M+CH3COO]- 402.16705 213.0
[M+Na-2H]- 364.12787 181.5
[M]+ 343.15265 182.8
[M]- 343.15375 182.8
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

patents stripe