CID 5481555

Fmoc-ala-ala-[d-phe(f,f)-pro]-val-val-ome

Structural Information

Molecular Formula
C46H56F2N6O9
SMILES
C[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)C(C2=CC=CC=C2)(F)F)NC(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C46H56F2N6O9/c1-25(2)36(42(58)52-37(26(3)4)44(60)62-7)51-41(57)35-22-15-23-54(35)43(59)38(46(47,48)29-16-9-8-10-17-29)53-40(56)27(5)49-39(55)28(6)50-45(61)63-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34/h8-14,16-21,25-28,34-38H,15,22-24H2,1-7H3,(H,49,55)(H,50,61)(H,51,57)(H,52,58)(H,53,56)/t27-,28-,35-,36-,37-,38-/m0/s1
InChIKey
ISGIZNRIPKSMHS-LCBLEZHRSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3,3-difluoro-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

874.40765 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.41493 283.8
[M+Na]+ 897.39687 286.9
[M-H]- 873.40037 291.7
[M+NH4]+ 892.44147 288.7
[M+K]+ 913.37081 283.1
[M+H-H2O]+ 857.40491 260.5
[M+HCOO]- 919.40585 288.9
[M+CH3COO]- 933.42150 320.6
[M+Na-2H]- 895.38232 311.2
[M]+ 874.40710 330.0
[M]- 874.40820 330.0
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.