CID 5481553

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

Structural Information

Molecular Formula
C43H51F2N5O8
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)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C43H51F2N5O8/c1-24(2)34(39(53)48-35(25(3)4)41(55)57-6)47-38(52)33-21-14-22-50(33)40(54)36(43(44,45)27-15-8-7-9-16-27)49-37(51)26(5)46-42(56)58-23-32-30-19-12-10-17-28(30)29-18-11-13-20-31(29)32/h7-13,15-20,24-26,32-36H,14,21-23H2,1-6H3,(H,46,56)(H,47,52)(H,48,53)(H,49,51)/t26-,33-,34-,35-,36-/m0/s1
InChIKey
AXOACSOKIJQSLJ-MLQVQPHTSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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

803.37054 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.37782 271.7
[M+Na]+ 826.35976 276.3
[M-H]- 802.36326 278.5
[M+NH4]+ 821.40436 276.7
[M+K]+ 842.33370 271.8
[M+H-H2O]+ 786.36780 249.2
[M+HCOO]- 848.36874 277.2
[M+CH3COO]- 862.38439 306.2
[M+Na-2H]- 824.34521 295.9
[M]+ 803.36999 314.8
[M]- 803.37109 314.8
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.