CID 485638

2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]-n-(3-morpholinopropyl)thiazole-4-carboxamide

Structural Information

Molecular Formula
C55H58N14O9S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCCN8CCOCC8)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C55H58N14O9S6/c1-27(2)40-55-68-43(37(84-55)22-77-5)48(75)58-21-39(71)65-44(45(72)29-10-7-6-8-11-29)54-64-36(26-82-54)52-61-33(23-80-52)42-30(12-13-31(59-42)51-63-34(24-81-51)46(73)57-14-9-15-69-16-18-78-19-17-69)50-62-35(25-79-50)47(74)60-32(20-38(70)56-4)53-67-41(28(3)83-53)49(76)66-40/h6-8,10-13,23-27,32,40,44-45,72H,9,14-22H2,1-5H3,(H,56,70)(H,57,73)(H,58,75)(H,60,74)(H,65,71)(H,66,76)
InChIKey
DIUZBIMXHBXFIN-UHFFFAOYSA-N
Compound name
2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1250.2836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.2909 236.4
[M+Na]+ 1273.2728 253.1
[M-H]- 1249.2763 235.1
[M+NH4]+ 1268.3174 242.6
[M+K]+ 1289.2468 243.3
[M+H-H2O]+ 1233.2809 224.5
[M+HCOO]- 1295.2818 243.5
[M+CH3COO]- 1309.2975 246.0
[M+Na-2H]- 1271.2583 231.6
[M]+ 1250.2831 276.7
[M]- 1250.2841 276.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.