CID 5275851

Nh2-tyr-[2-aminophenoxyacetyl]-gln-trp-asp-phe-gly-cooh

Structural Information

Molecular Formula
C48H53N9O13
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)COC4=CC=CC=C4NC(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C48H53N9O13/c49-32(20-28-14-16-30(58)17-15-28)44(65)54-34-12-6-7-13-39(34)70-26-41(60)53-35(18-19-40(50)59)46(67)56-37(22-29-24-51-33-11-5-4-10-31(29)33)47(68)57-38(23-42(61)62)48(69)55-36(45(66)52-25-43(63)64)21-27-8-2-1-3-9-27/h1-17,24,32,35-38,51,58H,18-23,25-26,49H2,(H2,50,59)(H,52,66)(H,53,60)(H,54,65)(H,55,69)(H,56,67)(H,57,68)(H,61,62)(H,63,64)/t32-,35-,36-,37-,38-/m0/s1
InChIKey
QTWNXHSIZXQLIX-HJEOPMBSSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

963.3763 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.38358 297.5
[M+Na]+ 986.36552 297.2
[M-H]- 962.36902 304.1
[M+NH4]+ 981.41012 300.8
[M+K]+ 1002.3395 295.9
[M+H-H2O]+ 946.37356 271.5
[M+HCOO]- 1008.3745 300.4
[M+CH3COO]- 1022.3902 302.2
[M+Na-2H]- 984.35097 331.3
[M]+ 963.37575 340.5
[M]- 963.37685 340.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.