CID 16130632

3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-(pyrimidin-2-ylsulfanylmethyl)[?]yl]thiazole-4-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C54H49N15O9S7
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSC4=NC=CC=N4)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCC(=O)O)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C54H49N15O9S7/c1-24(2)38-53-69-41(34(85-53)23-83-54-57-14-8-15-58-54)46(77)59-18-36(71)66-42(43(74)26-9-6-5-7-10-26)52-65-33(22-82-52)50-62-30(19-80-50)40-27(11-12-28(60-40)49-64-31(20-81-49)44(75)56-16-13-37(72)73)48-63-32(21-79-48)45(76)61-29(17-35(70)55-4)51-68-39(25(3)84-51)47(78)67-38/h5-12,14-15,19-22,24,29,38,42-43,74H,13,16-18,23H2,1-4H3,(H,55,70)(H,56,75)(H,59,77)(H,61,76)(H,66,71)(H,67,78)(H,72,73)
InChIKey
ICUPUVFZLBCFDK-UHFFFAOYSA-N
Compound name
3-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-28-(pyrimidin-2-ylsulfanylmethyl)-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-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1275.1882 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.1955 235.6
[M+Na]+ 1298.1774 252.8
[M-H]- 1274.1809 235.1
[M+NH4]+ 1293.2220 242.1
[M+K]+ 1314.1514 241.8
[M+H-H2O]+ 1258.1855 224.9
[M+HCOO]- 1320.1864 243.1
[M+CH3COO]- 1334.2021 245.4
[M+Na-2H]- 1296.1629 231.5
[M]+ 1275.1877 277.3
[M]- 1275.1887 277.3
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.