CID 16130636

[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-(methylsulfanylmethyl)-tetraoxo-[?]yl]thiazol-4-yl]methyl n-(4-oxopentyl)carbamate

Structural Information

Molecular Formula
C54H55N13O9S7
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)COC(=O)NCCCC(=O)C)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C54H55N13O9S7/c1-25(2)39-53-67-42(36(83-53)24-77-6)46(73)57-18-38(70)64-43(44(71)28-12-8-7-9-13-28)52-63-35(23-81-52)50-61-33(21-80-50)41-30(14-15-31(59-41)49-58-29(20-78-49)19-76-54(75)56-16-10-11-26(3)68)48-62-34(22-79-48)45(72)60-32(17-37(69)55-5)51-66-40(27(4)82-51)47(74)65-39/h7-9,12-15,20-23,25,32,39,43-44,71H,10-11,16-19,24H2,1-6H3,(H,55,69)(H,56,75)(H,57,73)(H,60,72)(H,64,70)(H,65,74)
InChIKey
NQNSACUOUJTRBY-UHFFFAOYSA-N
Compound name
[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-(methylsulfanylmethyl)-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-thiazol-4-yl]methyl N-(4-oxopentyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1253.2291 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.2364 242.6
[M+Na]+ 1276.2183 260.0
[M-H]- 1252.2218 243.3
[M+NH4]+ 1271.2629 249.5
[M+K]+ 1292.1923 249.4
[M+H-H2O]+ 1236.2264 231.6
[M+HCOO]- 1298.2273 250.3
[M+CH3COO]- 1312.2430 252.6
[M+Na-2H]- 1274.2038 239.2
[M]+ 1253.2286 284.6
[M]- 1253.2296 284.6
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.