CID 5482030

Boc-ala-ala-phe-pro(f)-val-val-ome

Structural Information

Molecular Formula
C36H55FN6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CC(C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)F)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H55FN6O9/c1-19(2)27(32(47)42-28(20(3)4)34(49)51-10)41-31(46)26-17-24(37)18-43(26)33(48)25(16-23-14-12-11-13-15-23)40-30(45)21(5)38-29(44)22(6)39-35(50)52-36(7,8)9/h11-15,19-22,24-28H,16-18H2,1-10H3,(H,38,44)(H,39,50)(H,40,45)(H,41,46)(H,42,47)/t21-,22-,24?,25-,26-,27-,28-/m0/s1
InChIKey
GDLIFBBSYHOTAC-SZYWBRCYSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4014 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.40868 261.0
[M+Na]+ 757.39062 261.6
[M-H]- 733.39412 266.5
[M+NH4]+ 752.43522 264.3
[M+K]+ 773.36456 254.6
[M+H-H2O]+ 717.39866 239.2
[M+HCOO]- 779.39960 265.1
[M+CH3COO]- 793.41525 299.0
[M+Na-2H]- 755.37607 292.2
[M]+ 734.40085 299.6
[M]- 734.40195 299.6
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.