CID 107700

132685-02-0

Structural Information

Molecular Formula
C24H26N4O4
SMILES
CC(N1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N)N3C=C(C4=CC=CC=C43)C[C@@H](C(=O)O)N
InChI
InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)/t19-,20-/m0/s1
InChIKey
DETVQFQGSVEQBH-PMACEKPBSA-N
Compound name
(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-2-carboxyethyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

189
Patents

434.1954 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.20268 202.7
[M+Na]+ 457.18462 211.1
[M+NH4]+ 452.22922 206.5
[M+K]+ 473.15856 212.0
[M-H]- 433.18812 203.9
[M+Na-2H]- 455.17007 204.7
[M]+ 434.19485 203.7
[M]- 434.19595 203.7
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