CID 16077071

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

Structural Information

Molecular Formula
C51H65N9O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC(=O)C)NC(=O)[C@@H]3CCCN3C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C)O
InChI
InChI=1S/C51H65N9O8/c1-29(2)45(58-48(65)41(54-31(5)61)24-34-26-52-38-19-12-10-17-36(34)38)50(67)56-40(23-33-15-8-7-9-16-33)44(63)28-60-22-14-21-43(60)49(66)59-46(30(3)4)51(68)57-42(47(64)55-32(6)62)25-35-27-53-39-20-13-11-18-37(35)39/h7-13,15-20,26-27,29-30,40-46,52-53,63H,14,21-25,28H2,1-6H3,(H,54,61)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,55,62,64)/t40-,41-,42-,43-,44+,45-,46-/m0/s1
InChIKey
CRFASTKDUFWLNA-RCPRHIEOSA-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-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.4956 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.50288 288.6
[M+Na]+ 954.48482 292.0
[M-H]- 930.48832 295.2
[M+NH4]+ 949.52942 293.5
[M+K]+ 970.45876 291.9
[M+H-H2O]+ 914.49286 263.4
[M+HCOO]- 976.49380 293.2
[M+CH3COO]- 990.50945 295.1
[M+Na-2H]- 952.47027 311.0
[M]+ 931.49505 339.5
[M]- 931.49615 339.5
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.