CID 5481422

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

Structural Information

Molecular Formula
C43H52FN5O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=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)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C43H52FN5O8/c1-24(2)36(40(52)48-37(25(3)4)42(54)56-6)47-39(51)35-19-12-20-49(35)41(53)34(22-27-13-11-14-28(44)21-27)46-38(50)26(5)45-43(55)57-23-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h7-11,13-18,21,24-26,33-37H,12,19-20,22-23H2,1-6H3,(H,45,55)(H,46,50)(H,47,51)(H,48,52)/t26-,34-,35-,36-,37-/m0/s1
InChIKey
WXQYYYCBXVNSJZ-FJKBPCTPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(3-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

785.38 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.38728 272.8
[M+Na]+ 808.36922 277.1
[M-H]- 784.37272 279.3
[M+NH4]+ 803.41382 277.7
[M+K]+ 824.34316 273.3
[M+H-H2O]+ 768.37726 250.9
[M+HCOO]- 830.37820 278.2
[M+CH3COO]- 844.39385 305.3
[M+Na-2H]- 806.35467 297.2
[M]+ 785.37945 316.1
[M]- 785.38055 316.1
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.