CID 464752

144162-61-8

Structural Information

Molecular Formula
C38H58F2N8O5
SMILES
CC(C)C[C@@H](C(=O)C([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC1=CC=CC=N1)(F)F)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC2=CC=CC=N2
InChI
InChI=1S/C38H58F2N8O5/c1-23(2)19-29(43-34(50)31(25(5)6)45-36(52)47(9)21-27-15-11-13-17-41-27)33(49)38(39,40)30(20-24(3)4)44-35(51)32(26(7)8)46-37(53)48(10)22-28-16-12-14-18-42-28/h11-18,23-26,29-32H,19-22H2,1-10H3,(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t29-,30-,31-,32-/m0/s1
InChIKey
MVMIHVMURAJADX-YDPTYEFTSA-N
Compound name
(2S)-N-[(4S,7S)-6,6-difluoro-2,9-dimethyl-7-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-5-oxodecan-4-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.4498 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.45708 242.2
[M+Na]+ 767.43902 268.5
[M-H]- 743.44252 265.2
[M+NH4]+ 762.48362 267.2
[M+K]+ 783.41296 263.3
[M+H-H2O]+ 727.44706 249.4
[M+HCOO]- 789.44800 224.4
[M+CH3COO]- 803.46365 309.1
[M+Na-2H]- 765.42447 306.8
[M]+ 744.44925 234.8
[M]- 744.45035 234.8
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.