CID 5271047

Acasp-d-asp-dif-glu-cha-cyo

Structural Information

Molecular Formula
C43H54N6O15S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=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/C43H54N6O15S/c1-23(50)44-29(20-33(53)54)40(60)47-30(21-34(55)56)41(61)49-36(35(25-13-7-3-8-14-25)26-15-9-4-10-16-26)42(62)45-27(17-18-32(51)52)38(58)46-28(19-24-11-5-2-6-12-24)39(59)48-31(22-65)37(57)43(63)64/h3-4,7-10,13-16,24,27-31,35-36,65H,2,5-6,11-12,17-22H2,1H3,(H,44,50)(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,51,52)(H,53,54)(H,55,56)(H,63,64)/t27-,28-,29-,30+,31-,36-/m0/s1
InChIKey
UATKWQFOJJVJOH-IUOVOKEESA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

926.3368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.34408 288.8
[M+Na]+ 949.32602 285.4
[M-H]- 925.32952 297.1
[M+NH4]+ 944.37062 291.5
[M+K]+ 965.29996 279.9
[M+H-H2O]+ 909.33406 264.2
[M+HCOO]- 971.33500 291.5
[M+CH3COO]- 985.35065 293.7
[M+Na-2H]- 947.31147 327.4
[M]+ 926.33625 330.4
[M]- 926.33735 330.4
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.