CID 16077073

Dmpoa-phe-[.psi.]-pro-val-trp-nh-acetyl

Structural Information

Molecular Formula
C43H54N6O7
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NC(=O)C)O
InChI
InChI=1S/C43H54N6O7/c1-26(2)39(43(55)47-35(41(53)45-29(5)50)22-31-23-44-33-18-10-9-17-32(31)33)48-42(54)36-19-12-20-49(36)24-37(51)34(21-30-15-7-6-8-16-30)46-38(52)25-56-40-27(3)13-11-14-28(40)4/h6-11,13-18,23,26,34-37,39,44,51H,12,19-22,24-25H2,1-5H3,(H,46,52)(H,47,55)(H,48,54)(H,45,50,53)/t34-,35-,36-,37+,39-/m0/s1
InChIKey
GRTPUMUVNYPBDA-SYXHCOBOSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.4054 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.41268 265.9
[M+Na]+ 789.39462 271.5
[M-H]- 765.39812 270.0
[M+NH4]+ 784.43922 270.4
[M+K]+ 805.36856 267.2
[M+H-H2O]+ 749.40266 242.8
[M+HCOO]- 811.40360 271.0
[M+CH3COO]- 825.41925 298.2
[M+Na-2H]- 787.38007 287.2
[M]+ 766.40485 307.8
[M]- 766.40595 307.8
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.