CID 5481554

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

Structural Information

Molecular Formula
C46H57FN6O9
SMILES
C[C@@H](C(=O)N[C@H](C(C1=CC=CC=C1)F)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C46H57FN6O9/c1-25(2)37(43(57)51-38(26(3)4)45(59)61-7)50-42(56)35-22-15-23-53(35)44(58)39(36(47)29-16-9-8-10-17-29)52-41(55)27(5)48-40(54)28(6)49-46(60)62-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34/h8-14,16-21,25-28,34-39H,15,22-24H2,1-7H3,(H,48,54)(H,49,60)(H,50,56)(H,51,57)(H,52,55)/t27-,28-,35-,36?,37-,38-,39+/m0/s1
InChIKey
MVJGWTWPYFDZED-YJQZHQPBSA-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-fluoro-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

856.4171 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.42438 284.6
[M+Na]+ 879.40632 287.0
[M-H]- 855.40982 292.8
[M+NH4]+ 874.45092 289.5
[M+K]+ 895.38026 284.0
[M+H-H2O]+ 839.41436 261.4
[M+HCOO]- 901.41530 289.7
[M+CH3COO]- 915.43095 319.0
[M+Na-2H]- 877.39177 312.6
[M]+ 856.41655 332.6
[M]- 856.41765 332.6
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.