CID 5481031

Ac-tpaafay-nh2

Structural Information

Molecular Formula
C39H53N7O10
SMILES
C[C@H]([C@@H](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/C39H53N7O10/c1-21(42-38(55)32-13-10-18-46(32)39(56)33(25(5)48)43-26(6)49)34(51)40-22(2)36(53)45-31(20-27-11-8-7-9-12-27)37(54)41-23(3)35(52)44-30(24(4)47)19-28-14-16-29(50)17-15-28/h7-9,11-12,14-17,21-23,25,30-33,48,50H,10,13,18-20H2,1-6H3,(H,40,51)(H,41,54)(H,42,55)(H,43,49)(H,44,52)(H,45,53)/t21-,22-,23-,25+,30-,31-,32-,33-/m0/s1
InChIKey
XCBJMJSTXSFEBI-XPPZMPNDSA-N
Compound name
(2S)-1-[(2S,3R)-2-acetamido-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

779.3854 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.39268 273.3
[M+Na]+ 802.37462 272.6
[M-H]- 778.37812 279.3
[M+NH4]+ 797.41922 276.5
[M+K]+ 818.34856 268.7
[M+H-H2O]+ 762.38266 249.4
[M+HCOO]- 824.38360 276.8
[M+CH3COO]- 838.39925 307.0
[M+Na-2H]- 800.36007 306.0
[M]+ 779.38485 315.4
[M]- 779.38595 315.4
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.