CID 154730670

(2s)-2-acetamido-3-[2-[[3-(2-aminoethyl)-1h-indol-5-yl]oxy]-4-hydroxyphenyl]-n-(2-amino-2-oxoethyl)propanamide

Structural Information

Molecular Formula
C23H27N5O5
SMILES
CC(=O)N[C@@H](CC1=C(C=C(C=C1)O)OC2=CC3=C(C=C2)NC=C3CCN)C(=O)NCC(=O)N
InChI
InChI=1S/C23H27N5O5/c1-13(29)28-20(23(32)27-12-22(25)31)8-14-2-3-16(30)9-21(14)33-17-4-5-19-18(10-17)15(6-7-24)11-26-19/h2-5,9-11,20,26,30H,6-8,12,24H2,1H3,(H2,25,31)(H,27,32)(H,28,29)/t20-/m0/s1
InChIKey
AUJLCXYDDFMYCQ-FQEVSTJZSA-N
Compound name
(2S)-2-acetamido-3-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-4-hydroxyphenyl]-N-(2-amino-2-oxoethyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.20123 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.20851 205.2
[M+Na]+ 476.19045 207.5
[M-H]- 452.19395 208.3
[M+NH4]+ 471.23505 211.8
[M+K]+ 492.16439 204.3
[M+H-H2O]+ 436.19849 195.8
[M+HCOO]- 498.19943 224.3
[M+CH3COO]- 512.21508 240.5
[M+Na-2H]- 474.17590 203.3
[M]+ 453.20068 204.5
[M]- 453.20178 204.5
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.