CID 6441696

Antibiotic tl 119

Structural Information

Molecular Formula
C42H57N7O9
SMILES
C/C=C/1\C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C)C
InChI
InChI=1S/C42H57N7O9/c1-9-30-42(57)58-26(7)35(41(56)48-34(24(4)5)40(55)43-25(6)36(51)45-30)49-39(54)33(22-29-18-14-11-15-19-29)47-37(52)31(20-23(2)3)46-38(53)32(44-27(8)50)21-28-16-12-10-13-17-28/h9-19,23-26,31-35H,20-22H2,1-8H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,56)(H,49,54)/b30-9+
InChIKey
SGGJJTTZBRPIKP-OOEWDAAOSA-N
Compound name
2-[(2-acetamido-3-phenylpropanoyl)amino]-N-[1-[[(3E)-3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

803.42175 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.42903 280.0
[M+Na]+ 826.41097 284.6
[M+NH4]+ 821.45557 284.3
[M+K]+ 842.38491 280.3
[M-H]- 802.41447 278.3
[M+Na-2H]- 824.39642 300.5
[M]+ 803.42120 282.9
[M]- 803.42230 282.9
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.