CID 6482433

2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxo-pentanoyl]amino]acetic acid

Structural Information

Molecular Formula
C33H49F2N7O8
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C33H49F2N7O8/c1-5-19(4)27(42-30(47)22(13-18(2)3)40-31(48)24-16-36-11-12-37-24)32(49)41-23(14-20-9-7-6-8-10-20)29(46)39-21(15-25(34)35)28(45)33(50)38-17-26(43)44/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,50)(H,39,46)(H,40,48)(H,41,49)(H,42,47)(H,43,44)/t19-,21-,22-,23-,27?/m0/s1
InChIKey
VNYOJACRBDECNH-JOUCVQIZSA-N
Compound name
2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.3611 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.36838 261.8
[M+Na]+ 732.35032 260.1
[M-H]- 708.35382 262.9
[M+NH4]+ 727.39492 257.2
[M+K]+ 748.32426 251.3
[M+H-H2O]+ 692.35836 238.7
[M+HCOO]- 754.35930 221.8
[M+CH3COO]- 768.37495 292.7
[M+Na-2H]- 730.33577 291.8
[M]+ 709.36055 298.3
[M]- 709.36165 298.3
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.