CID 5481552

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

Structural Information

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

785.38 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.38728 271.5
[M+Na]+ 808.36922 275.4
[M-H]- 784.37272 278.5
[M+NH4]+ 803.41382 276.5
[M+K]+ 824.34316 271.8
[M+H-H2O]+ 768.37726 249.2
[M+HCOO]- 830.37820 277.0
[M+CH3COO]- 844.39385 304.5
[M+Na-2H]- 806.35467 296.4
[M]+ 785.37945 316.5
[M]- 785.38055 316.5
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.