CID 10531859

Chembl130763

Structural Information

Molecular Formula
C29H44F3N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C12CC3CC(C1)CC(C3)C2)NC(=O)C
InChI
InChI=1S/C29H44F3N5O6/c1-14(2)22(34-16(4)38)26(42)36-23(28-11-17-7-18(12-28)9-19(8-17)13-28)27(43)35-20(10-21(39)37(5)6)25(41)33-15(3)24(40)29(30,31)32/h14-15,17-20,22-23H,7-13H2,1-6H3,(H,33,41)(H,34,38)(H,35,43)(H,36,42)/t15?,17?,18?,19?,20-,22-,23+,28?/m0/s1
InChIKey
QUMWDXYOLLDABT-BWEXNZAJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-(1-adamantyl)acetyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

615.32434 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.33162 239.0
[M+Na]+ 638.31356 228.7
[M-H]- 614.31706 226.4
[M+NH4]+ 633.35816 245.2
[M+K]+ 654.28750 234.0
[M+H-H2O]+ 598.32160 233.7
[M+HCOO]- 660.32254 232.5
[M+CH3COO]- 674.33819 284.4
[M+Na-2H]- 636.29901 259.7
[M]+ 615.32379 235.7
[M]- 615.32489 235.7
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