CID 247760

6952-16-5

Structural Information

Molecular Formula
C18H23N3O5
SMILES
CCOC(=O)C(CC1=CNC2=C1C=C(C=C2)N)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C18H23N3O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-7-6-13(19)8-14(12)15/h6-8,10,20H,4-5,9,19H2,1-3H3,(H,21,22)
InChIKey
LMIVCDUFWCNZDD-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-[(5-amino-1H-indol-3-yl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.16376 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17104 185.2
[M+Na]+ 384.15298 190.2
[M-H]- 360.15648 186.7
[M+NH4]+ 379.19758 197.6
[M+K]+ 400.12692 187.9
[M+H-H2O]+ 344.16102 177.9
[M+HCOO]- 406.16196 204.3
[M+CH3COO]- 420.17761 216.7
[M+Na-2H]- 382.13843 186.5
[M]+ 361.16321 188.5
[M]- 361.16431 188.5
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.