CID 501442

1n,4n-di[1-carboethoxy-2-(1h-3-indoil)-(1s)-ethyl]-2,3-dihydroxy-(2s,3s)-butanediamide

Structural Information

Molecular Formula
C30H34N4O8
SMILES
CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC)O)O
InChI
InChI=1S/C30H34N4O8/c1-3-41-29(39)23(13-17-15-31-21-11-7-5-9-19(17)21)33-27(37)25(35)26(36)28(38)34-24(30(40)42-4-2)14-18-16-32-22-12-8-6-10-20(18)22/h5-12,15-16,23-26,31-32,35-36H,3-4,13-14H2,1-2H3,(H,33,37)(H,34,38)/t23-,24-,25-,26-/m0/s1
InChIKey
WRJSCUJTZYYQMF-CQJMVLFOSA-N
Compound name
ethyl (2S)-2-[[(2S,3S)-4-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2377 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.24498 230.4
[M+Na]+ 601.22692 227.9
[M-H]- 577.23042 231.4
[M+NH4]+ 596.27152 231.7
[M+K]+ 617.20086 227.4
[M+H-H2O]+ 561.23496 222.2
[M+HCOO]- 623.23590 240.7
[M+CH3COO]- 637.25155 252.1
[M+Na-2H]- 599.21237 225.3
[M]+ 578.23715 233.4
[M]- 578.23825 233.4
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

No patent data available for this compound.