CID 5271028

Acasp-d-gla-dif-glu-tyr-cyo

Structural Information

Molecular Formula
C45H50N6O18S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C45H50N6O18S/c1-22(52)46-31(20-34(56)57)40(61)49-30(19-27(43(64)65)44(66)67)41(62)51-36(35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)42(63)47-28(16-17-33(54)55)38(59)48-29(18-23-12-14-26(53)15-13-23)39(60)50-32(21-70)37(58)45(68)69/h2-15,27-32,35-36,53,70H,16-21H2,1H3,(H,46,52)(H,47,63)(H,48,59)(H,49,61)(H,50,60)(H,51,62)(H,54,55)(H,56,57)(H,64,65)(H,66,67)(H,68,69)/t28-,29-,30+,31-,32-,36-/m0/s1
InChIKey
LMSQAXHJSCYXJU-HAMWVSMGSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

994.2902 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.29748 301.3
[M+Na]+ 1017.2794 297.3
[M-H]- 993.28292 312.1
[M+NH4]+ 1012.3240 304.2
[M+K]+ 1033.2534 291.0
[M+H-H2O]+ 977.28746 276.0
[M+HCOO]- 1039.2884 303.8
[M+CH3COO]- 1053.3041 305.6
[M+Na-2H]- 1015.2649 339.9
[M]+ 994.28965 342.4
[M]- 994.29075 342.4
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.