CID 5481030

Ac-ttpaafay-nh2

Structural Information

Molecular Formula
C43H60N8O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)C)NC(=O)C)O
InChI
InChI=1S/C43H60N8O12/c1-22(46-41(61)34-14-11-19-51(34)43(63)36(27(6)54)50-42(62)35(26(5)53)47-28(7)55)37(57)44-23(2)39(59)49-33(21-29-12-9-8-10-13-29)40(60)45-24(3)38(58)48-32(25(4)52)20-30-15-17-31(56)18-16-30/h8-10,12-13,15-18,22-24,26-27,32-36,53-54,56H,11,14,19-21H2,1-7H3,(H,44,57)(H,45,60)(H,46,61)(H,47,55)(H,48,58)(H,49,59)(H,50,62)/t22-,23-,24-,26+,27+,32-,33-,34-,35-,36-/m0/s1
InChIKey
YDNUAXLBLOFXFJ-HWLGOMKESA-N
Compound name
(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.43304 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.44032 292.2
[M+Na]+ 903.42226 288.7
[M-H]- 879.42576 299.8
[M+NH4]+ 898.46686 294.8
[M+K]+ 919.39620 285.9
[M+H-H2O]+ 863.43030 266.8
[M+HCOO]- 925.43124 294.5
[M+CH3COO]- 939.44689 296.6
[M+Na-2H]- 901.40771 327.9
[M]+ 880.43249 334.1
[M]- 880.43359 334.1
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.