CID 481646

Boc-ala-phe-pro(f)-val-val-ome

Structural Information

Molecular Formula
C33H50FN5O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CC(C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H50FN5O8/c1-18(2)25(29(42)38-26(19(3)4)31(44)46-9)37-28(41)24-16-22(34)17-39(24)30(43)23(15-21-13-11-10-12-14-21)36-27(40)20(5)35-32(45)47-33(6,7)8/h10-14,18-20,22-26H,15-17H2,1-9H3,(H,35,45)(H,36,40)(H,37,41)(H,38,42)/t20-,22?,23-,24-,25-,26-/m0/s1
InChIKey
RLANJIPMHMLDCY-IOSXPCFQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-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

663.3643 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.37158 236.5
[M+Na]+ 686.35352 257.4
[M-H]- 662.35702 255.9
[M+NH4]+ 681.39812 257.5
[M+K]+ 702.32746 251.3
[M+H-H2O]+ 646.36156 241.6
[M+HCOO]- 708.36250 227.3
[M+CH3COO]- 722.37815 283.7
[M+Na-2H]- 684.33897 231.1
[M]+ 663.36375 231.3
[M]- 663.36485 231.3
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.