CID 5271062

Acglu-d-gla-dif-glu-cha-cyo

Structural Information

Molecular Formula
C46H58N6O17S
SMILES
CC(=O)N[C@@H](CCC(=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](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C46H58N6O17S/c1-24(53)47-29(17-19-34(54)55)39(59)50-32(22-28(44(64)65)45(66)67)42(62)52-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(63)48-30(18-20-35(56)57)40(60)49-31(21-25-11-5-2-6-12-25)41(61)51-33(23-70)38(58)46(68)69/h3-4,7-10,13-16,25,28-33,36-37,70H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,60)(H,50,59)(H,51,61)(H,52,62)(H,54,55)(H,56,57)(H,64,65)(H,66,67)(H,68,69)/t29-,30-,31-,32+,33-,37-/m0/s1
InChIKey
KDKOTJOBJMZZIR-YARGEEJYSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-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

998.3579 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.36518 298.7
[M+Na]+ 1021.3471 293.6
[M-H]- 997.35062 308.3
[M+NH4]+ 1016.3917 301.0
[M+K]+ 1037.3211 288.3
[M+H-H2O]+ 981.35516 273.3
[M+HCOO]- 1043.3561 300.7
[M+CH3COO]- 1057.3718 302.6
[M+Na-2H]- 1019.3326 338.1
[M]+ 998.35735 338.0
[M]- 998.35845 338.0
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.