CID 5271027

Acasp-d-gla-dif-glu-phe-cyo

Structural Information

Molecular Formula
C45H50N6O17S
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=CC=C3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C45H50N6O17S/c1-23(52)46-31(21-34(55)56)40(60)49-30(20-27(43(63)64)44(65)66)41(61)51-36(35(25-13-7-3-8-14-25)26-15-9-4-10-16-26)42(62)47-28(17-18-33(53)54)38(58)48-29(19-24-11-5-2-6-12-24)39(59)50-32(22-69)37(57)45(67)68/h2-16,27-32,35-36,69H,17-22H2,1H3,(H,46,52)(H,47,62)(H,48,58)(H,49,60)(H,50,59)(H,51,61)(H,53,54)(H,55,56)(H,63,64)(H,65,66)(H,67,68)/t28-,29-,30+,31-,32-,36-/m0/s1
InChIKey
ZVUSPXYORIDSFX-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]-1-oxo-3-phenylpropan-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

978.2953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.30258 298.0
[M+Na]+ 1001.2845 294.6
[M-H]- 977.28802 308.8
[M+NH4]+ 996.32912 301.2
[M+K]+ 1017.2585 287.9
[M+H-H2O]+ 961.29256 272.7
[M+HCOO]- 1023.2935 301.0
[M+CH3COO]- 1037.3092 302.8
[M+Na-2H]- 999.26997 336.7
[M]+ 978.29475 341.8
[M]- 978.29585 341.8
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.