CID 485631

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

Structural Information

Molecular Formula
C50H49N13O9S6
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)NCCO)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C50H49N13O9S6/c1-22(2)35-50-63-38(32(78-50)17-72-5)43(70)53-16-34(66)60-39(40(67)24-9-7-6-8-10-24)49-59-31(21-76-49)47-56-28(18-74-47)37-25(11-12-26(54-37)46-58-29(19-75-46)41(68)52-13-14-64)45-57-30(20-73-45)42(69)55-27(15-33(65)51-4)48-62-36(23(3)77-48)44(71)61-35/h6-12,18-22,27,35,39-40,64,67H,13-17H2,1-5H3,(H,51,65)(H,52,68)(H,53,70)(H,55,69)(H,60,66)(H,61,71)
InChIKey
BQIQCJWKCUPJBM-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-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]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1167.2101 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.2174 244.5
[M+Na]+ 1190.1993 262.0
[M-H]- 1166.2028 243.7
[M+NH4]+ 1185.2439 250.9
[M+K]+ 1206.1733 251.6
[M+H-H2O]+ 1150.2074 231.3
[M+HCOO]- 1212.2083 251.7
[M+CH3COO]- 1226.2240 254.0
[M+Na-2H]- 1188.1848 237.4
[M]+ 1167.2096 285.5
[M]- 1167.2106 285.5
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.