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]+ 344.160476 182.1
[M+Na]+ 366.142418 186.1
[M-H]- 342.145924 183.0
[M+NH4]+ 361.187023 194.7
[M+K]+ 382.116358 182.4
[M+H-H2O]+ 326.150460 174.0
[M+HCOO]- 388.151401 201.8
[M+CH3COO]- 402.167051 213.0
[M+Na-2H]- 364.127866 181.5
[M]+ 343.15265142 182.8
[M]- 343.15374858 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