CID 5481428

Fmoc-ala-ala-phe(f)p-pro-ome

Structural Information

Molecular Formula
C46H57FN6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=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)38(43(57)52-39(26(3)4)45(59)61-7)51-42(56)37-17-12-22-53(37)44(58)36(23-29-18-20-30(47)21-19-29)50-41(55)27(5)48-40(54)28(6)49-46(60)62-24-35-33-15-10-8-13-31(33)32-14-9-11-16-34(32)35/h8-11,13-16,18-21,25-28,35-39H,12,17,22-24H2,1-7H3,(H,48,54)(H,49,60)(H,50,55)(H,51,56)(H,52,57)/t27-,28-,36-,37-,38-,39-/m0/s1
InChIKey
OTOFPJJARAVPJL-LGPHVWEESA-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-(4-fluorophenyl)propanoyl]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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.42438 285.9
[M+Na]+ 879.40632 288.7
[M-H]- 855.40982 293.5
[M+NH4]+ 874.45092 290.7
[M+K]+ 895.38026 285.5
[M+H-H2O]+ 839.41436 263.1
[M+HCOO]- 901.41530 290.9
[M+CH3COO]- 915.43095 319.9
[M+Na-2H]- 877.39177 313.4
[M]+ 856.41655 332.3
[M]- 856.41765 332.3
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.