CID 476669

Yeefvqmm

Structural Information

Molecular Formula
C48H69N9O15S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C48H69N9O15S2/c1-26(2)40(47(70)54-31(14-17-37(50)59)42(65)53-34(20-22-73-3)45(68)55-35(48(71)72)21-23-74-4)57-46(69)36(25-27-8-6-5-7-9-27)56-44(67)33(16-19-39(62)63)52-43(66)32(15-18-38(60)61)51-41(64)30(49)24-28-10-12-29(58)13-11-28/h5-13,26,30-36,40,58H,14-25,49H2,1-4H3,(H2,50,59)(H,51,64)(H,52,66)(H,53,65)(H,54,70)(H,55,68)(H,56,67)(H,57,69)(H,60,61)(H,62,63)(H,71,72)/t30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
InChIKey
LUDJYGPGWAUNBJ-CLIDIZERSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1075.4354 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.4427 325.3
[M+Na]+ 1098.4246 321.6
[M-H]- 1074.4281 334.9
[M+NH4]+ 1093.4692 328.3
[M+K]+ 1114.3986 317.2
[M+H-H2O]+ 1058.4327 301.9
[M+HCOO]- 1120.4336 327.1
[M+CH3COO]- 1134.4493 328.2
[M+Na-2H]- 1096.4101 368.1
[M]+ 1075.4349 369.4
[M]- 1075.4359 369.4
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.