CID 485736

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

Structural Information

Molecular Formula
C56H61N15O8S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CN(C)C)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/C56H61N15O8S6/c1-28(2)41-56-69-44(38(85-56)23-70(5)6)49(77)59-22-40(73)66-45(46(74)30-11-8-7-9-12-30)55-65-37(27-83-55)53-62-34(24-81-53)43-31(13-14-32(60-43)52-64-35(25-82-52)47(75)58-15-10-16-71-17-19-79-20-18-71)51-63-36(26-80-51)48(76)61-33(21-39(72)57-4)54-68-42(29(3)84-54)50(78)67-41/h7-9,11-14,24-28,33,41,45-46,74H,10,15-23H2,1-6H3,(H,57,72)(H,58,75)(H,59,77)(H,61,76)(H,66,73)(H,67,78)
InChIKey
HFJUOCDWRKLLNC-UHFFFAOYSA-N
Compound name
2-[28-[(dimethylamino)methyl]-35-[hydroxy(phenyl)methyl]-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

1263.3152 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1264.3225 240.4
[M+Na]+ 1286.3044 257.1
[M-H]- 1262.3079 239.6
[M+NH4]+ 1281.3490 246.8
[M+K]+ 1302.2784 247.5
[M+H-H2O]+ 1246.3125 228.3
[M+HCOO]- 1308.3134 247.7
[M+CH3COO]- 1322.3291 250.0
[M+Na-2H]- 1284.2899 237.8
[M]+ 1263.3147 283.4
[M]- 1263.3157 283.4
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.