CID 54766613

Mm-102

Structural Information

Molecular Formula
C35H49F2N7O4
SMILES
CCC(CC)(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(CCCC1)C(=O)NC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C(C)C
InChI
InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/t27-/m0/s1
InChIKey
RZKSQRIPRKWVBU-MHZLTWQESA-N
Compound name
N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

99
Patents

669.3814 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.38868 256.0
[M+Na]+ 692.37062 248.8
[M-H]- 668.37412 260.3
[M+NH4]+ 687.41522 256.0
[M+K]+ 708.34456 249.5
[M+H-H2O]+ 652.37866 244.8
[M+HCOO]- 714.37960 270.0
[M+CH3COO]- 728.39525 292.7
[M+Na-2H]- 690.35607 290.1
[M]+ 669.38085 248.7
[M]- 669.38195 248.7
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