CID 16074538

(z)-4-[3-[4-[[4-[[6-[6-[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]methyl]triazol-1-yl]methyl]benzoyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C43H54N8O9S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCC3=CN(N=N3)CC4=CC=C(C=C4)C(=O)C5=CC=CC(=C5)/C(=C/C(=O)C(=O)O)/O)NC(=O)N2
InChI
InChI=1S/C43H54N8O9S/c52-34(23-35(53)42(58)59)30-10-9-11-31(22-30)41(57)29-18-16-28(17-19-29)25-51-26-32(49-50-51)24-46-39(56)14-4-2-8-20-44-37(54)13-3-1-7-21-45-38(55)15-6-5-12-36-40-33(27-61-36)47-43(60)48-40/h9-11,16-19,22-23,26,33,36,40,52H,1-8,12-15,20-21,24-25,27H2,(H,44,54)(H,45,55)(H,46,56)(H,58,59)(H2,47,48,60)/b34-23-/t33-,36-,40-/m0/s1
InChIKey
SBIGXEYRPWRJMG-RNUVKSSLSA-N
Compound name
(Z)-4-[3-[4-[[4-[[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]methyl]triazol-1-yl]methyl]benzoyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.3735 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.38078 269.7
[M+Na]+ 881.36272 274.4
[M-H]- 857.36622 266.8
[M+NH4]+ 876.40732 271.4
[M+K]+ 897.33666 270.9
[M+H-H2O]+ 841.37076 247.3
[M+HCOO]- 903.37170 271.9
[M+CH3COO]- 917.38735 274.7
[M+Na-2H]- 879.34817 275.3
[M]+ 858.37295 297.6
[M]- 858.37405 297.6
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.