CID 485633

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

Structural Information

Molecular Formula
C51H51N13O9S6
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)NCCCO)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C51H51N13O9S6/c1-23(2)36-51-64-39(33(79-51)18-73-5)44(71)54-17-35(67)61-40(41(68)25-10-7-6-8-11-25)50-60-32(22-77-50)48-57-29(19-75-48)38-26(12-13-27(55-38)47-59-30(20-76-47)42(69)53-14-9-15-65)46-58-31(21-74-46)43(70)56-28(16-34(66)52-4)49-63-37(24(3)78-49)45(72)62-36/h6-8,10-13,19-23,28,36,40-41,65,68H,9,14-18H2,1-5H3,(H,52,66)(H,53,69)(H,54,71)(H,56,70)(H,61,67)(H,62,72)
InChIKey
RODXMHSMUFFVCE-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-hydroxypropyl)-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1181.2257 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.2330 246.2
[M+Na]+ 1204.2149 263.7
[M-H]- 1180.2184 245.4
[M+NH4]+ 1199.2595 252.6
[M+K]+ 1220.1889 253.3
[M+H-H2O]+ 1164.2230 232.9
[M+HCOO]- 1226.2239 253.4
[M+CH3COO]- 1240.2396 255.6
[M+Na-2H]- 1202.2004 239.2
[M]+ 1181.2252 287.2
[M]- 1181.2262 287.2
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.