CID 6918348

Nemifitide

Structural Information

Molecular Formula
C33H43FN10O6
SMILES
C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)F)N)O
InChI
InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39)/t21-,23+,25+,26+,27+/m1/s1
InChIKey
SGXPTOACEHQGHL-RCNLLYRESA-N
Compound name
(2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

583
Patents

694.3351 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.34238 258.3
[M+Na]+ 717.32432 260.4
[M-H]- 693.32782 258.9
[M+NH4]+ 712.36892 261.4
[M+K]+ 733.29826 264.2
[M+H-H2O]+ 677.33236 236.1
[M+HCOO]- 739.33330 261.9
[M+CH3COO]- 753.34895 264.8
[M+Na-2H]- 715.30977 284.4
[M]+ 694.33455 297.3
[M]- 694.33565 297.3
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