CID 5271060

Acglr-d-gla-dif-glu-cha-cyo

Structural Information

Molecular Formula
C46H57N5O18S
SMILES
CC(=O)OC(=O)CCCC(=O)ON[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/C46H57N5O18S/c1-25(52)68-35(55)18-11-19-36(56)69-51-32(23-29(44(62)63)45(64)65)42(60)50-38(37(27-14-7-3-8-15-27)28-16-9-4-10-17-28)43(61)47-30(20-21-34(53)54)40(58)48-31(22-26-12-5-2-6-13-26)41(59)49-33(24-70)39(57)46(66)67/h3-4,7-10,14-17,26,29-33,37-38,51,70H,2,5-6,11-13,18-24H2,1H3,(H,47,61)(H,48,58)(H,49,59)(H,50,60)(H,53,54)(H,62,63)(H,64,65)(H,66,67)/t30-,31-,32+,33-,38-/m0/s1
InChIKey
HYSHRALAQQGQPJ-XZUINBFBSA-N
Compound name
2-[(2R)-2-[(5-acetyloxy-5-oxopentanoyl)oxyamino]-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

999.3419 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.3492 294.9
[M+Na]+ 1022.3311 290.5
[M-H]- 998.33462 304.2
[M+NH4]+ 1017.3757 297.2
[M+K]+ 1038.3051 283.5
[M+H-H2O]+ 982.33916 270.1
[M+HCOO]- 1044.3401 297.2
[M+CH3COO]- 1058.3558 299.3
[M+Na-2H]- 1020.3166 332.3
[M]+ 999.34135 332.9
[M]- 999.34245 332.9
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.