CID 485634

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

Structural Information

Molecular Formula
C52H53N13O10S6
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)NCCOCCO)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C52H53N13O10S6/c1-24(2)37-52-65-40(34(81-52)19-74-5)45(72)55-18-36(68)62-41(42(69)26-9-7-6-8-10-26)51-61-33(23-79-51)49-58-30(20-77-49)39-27(11-12-28(56-39)48-60-31(21-78-48)43(70)54-13-15-75-16-14-66)47-59-32(22-76-47)44(71)57-29(17-35(67)53-4)50-64-38(25(3)80-50)46(73)63-37/h6-12,20-24,29,37,41-42,66,69H,13-19H2,1-5H3,(H,53,67)(H,54,70)(H,55,72)(H,57,71)(H,62,68)(H,63,73)
InChIKey
USZCBZIWDWRNDY-UHFFFAOYSA-N
Compound name
N-[2-(2-hydroxyethoxy)ethyl]-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

1211.2362 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.2435 248.2
[M+Na]+ 1234.2254 265.6
[M-H]- 1210.2289 247.3
[M+NH4]+ 1229.2700 254.5
[M+K]+ 1250.1994 255.0
[M+H-H2O]+ 1194.2335 234.9
[M+HCOO]- 1256.2344 255.2
[M+CH3COO]- 1270.2501 257.4
[M+Na-2H]- 1232.2109 241.3
[M]+ 1211.2357 288.7
[M]- 1211.2367 288.7
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.