CID 492544

Chembl3348569

Structural Information

Molecular Formula
C25H35F2N7O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C1=NNN=N1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H35F2N7O5/c1-5-15(4)20(30-25(38)39-13-16-9-7-6-8-10-16)24(37)29-18(11-14(2)3)23(36)28-17(12-19(26)27)21(35)22-31-33-34-32-22/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,36)(H,29,37)(H,30,38)(H,31,32,33,34)/t15-,17-,18-,20-/m0/s1
InChIKey
ATKQOXZZYQSMNJ-CAIZAGQASA-N
Compound name
benzyl N-[(2S,3S)-1-[[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-(2H-tetrazol-5-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.2668 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.27408 224.1
[M+Na]+ 574.25602 220.5
[M-H]- 550.25952 221.2
[M+NH4]+ 569.30062 222.2
[M+K]+ 590.22996 220.2
[M+H-H2O]+ 534.26406 211.4
[M+HCOO]- 596.26500 232.5
[M+CH3COO]- 610.28065 256.2
[M+Na-2H]- 572.24147 216.2
[M]+ 551.26625 222.1
[M]- 551.26735 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.