CID 3011050

3,6-bis-(cbz-valinyl-amino)-2,8-dimethyl-5-hydroxy-4,4-difluorononane

Structural Information

Molecular Formula
C37H54F2N4O7
SMILES
CC(C)CC(C(C(C(C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1)(F)F)O)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C37H54F2N4O7/c1-22(2)19-28(40-33(45)29(23(3)4)41-35(47)49-20-26-15-11-9-12-16-26)32(44)37(38,39)31(25(7)8)43-34(46)30(24(5)6)42-36(48)50-21-27-17-13-10-14-18-27/h9-18,22-25,28-32,44H,19-21H2,1-8H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t28?,29-,30-,31?,32?/m0/s1
InChIKey
BMPMWPUDDFKJGF-YJTGHDEISA-N
Compound name
benzyl N-[(2S)-1-[[4,4-difluoro-5-hydroxy-2,8-dimethyl-6-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]nonan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

704.39606 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.40334 236.1
[M+Na]+ 727.38528 253.7
[M-H]- 703.38878 251.7
[M+NH4]+ 722.42988 253.7
[M+K]+ 743.35922 250.5
[M+H-H2O]+ 687.39332 240.0
[M+HCOO]- 749.39426 220.4
[M+CH3COO]- 763.40991 290.1
[M+Na-2H]- 725.37073 230.2
[M]+ 704.39551 228.4
[M]- 704.39661 228.4
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

patents stripe