CID 9961556

198016-44-3

Structural Information

Molecular Formula
C38H44N4O8
SMILES
CC(C)(C)OC(=O)N1[C@@H](CC2=CC=CC=C21)C(=O)N3[C@@H](CC4=CC=CC=C43)C(=O)N[C@@H](CCCCNC(=O)OCC5=CC=CC=C5)C(=O)OC
InChI
InChI=1S/C38H44N4O8/c1-38(2,3)50-37(47)42-30-20-11-9-17-27(30)23-32(42)34(44)41-29-19-10-8-16-26(29)22-31(41)33(43)40-28(35(45)48-4)18-12-13-21-39-36(46)49-24-25-14-6-5-7-15-25/h5-11,14-17,19-20,28,31-32H,12-13,18,21-24H2,1-4H3,(H,39,46)(H,40,43)/t28-,31-,32-/m0/s1
InChIKey
GKYGBJABPHBINI-MHDHXZMLSA-N
Compound name
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.3159 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32318 259.3
[M+Na]+ 707.30512 255.2
[M-H]- 683.30862 266.5
[M+NH4]+ 702.34972 258.8
[M+K]+ 723.27906 255.2
[M+H-H2O]+ 667.31316 249.7
[M+HCOO]- 729.31410 268.5
[M+CH3COO]- 743.32975 277.5
[M+Na-2H]- 705.29057 253.1
[M]+ 684.31535 264.0
[M]- 684.31645 264.0
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.