CID 10838986

Chembl133346

Structural Information

Molecular Formula
C21H35F3N4O6
SMILES
CC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H35F3N4O6/c1-11(15(30)21(22,23)24)25-16(31)12(10-13(29)28(8)9)26-17(32)14(19(2,3)4)27-18(33)34-20(5,6)7/h11-12,14H,10H2,1-9H3,(H,25,31)(H,26,32)(H,27,33)/t11?,12-,14+/m0/s1
InChIKey
BWZWWQQDZNDGJA-VBVNFKHJSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.25085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.25813 205.7
[M+Na]+ 519.24007 221.6
[M-H]- 495.24357 225.6
[M+NH4]+ 514.28467 224.2
[M+K]+ 535.21401 220.5
[M+H-H2O]+ 479.24811 204.4
[M+HCOO]- 541.24905 200.0
[M+CH3COO]- 555.26470 253.4
[M+Na-2H]- 517.22552 202.7
[M]+ 496.25030 200.9
[M]- 496.25140 200.9
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.