CID 5271032

Acasp-d-gla-dif-asp-cha-cyo

Structural Information

Molecular Formula
C44H54N6O17S
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](CC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C44H54N6O17S/c1-22(51)45-29(19-32(52)53)38(58)47-28(18-26(42(62)63)43(64)65)40(60)50-35(34(24-13-7-3-8-14-24)25-15-9-4-10-16-25)41(61)48-30(20-33(54)55)39(59)46-27(17-23-11-5-2-6-12-23)37(57)49-31(21-68)36(56)44(66)67/h3-4,7-10,13-16,23,26-31,34-35,68H,2,5-6,11-12,17-21H2,1H3,(H,45,51)(H,46,59)(H,47,58)(H,48,61)(H,49,57)(H,50,60)(H,52,53)(H,54,55)(H,62,63)(H,64,65)(H,66,67)/t27-,28+,29-,30-,31-,35-/m0/s1
InChIKey
RXQSZXCDRAZLGR-UMSDEHEPSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxopropan-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

970.3266 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.33388 293.6
[M+Na]+ 993.31582 288.5
[M-H]- 969.31932 303.2
[M+NH4]+ 988.36042 296.0
[M+K]+ 1009.2898 283.4
[M+H-H2O]+ 953.32386 268.4
[M+HCOO]- 1015.3248 295.8
[M+CH3COO]- 1029.3405 297.8
[M+Na-2H]- 991.30127 332.9
[M]+ 970.32605 333.1
[M]- 970.32715 333.1
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.