CID 16130638

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

Structural Information

Molecular Formula
C55H51N15O10S7
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)COC(=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/C55H51N15O10S7/c1-25(2)39-53-70-42(35(87-53)24-85-54-57-14-8-15-58-54)46(77)60-18-37(72)67-43(44(75)27-9-6-5-7-10-27)52-66-34(23-84-52)50-64-32(21-83-50)41-29(11-12-30(62-41)49-61-28(20-81-49)19-80-55(79)59-16-13-38(73)74)48-65-33(22-82-48)45(76)63-31(17-36(71)56-4)51-69-40(26(3)86-51)47(78)68-39/h5-12,14-15,20-23,25,31,39,43-44,75H,13,16-19,24H2,1-4H3,(H,56,71)(H,59,79)(H,60,77)(H,63,76)(H,67,72)(H,68,78)(H,73,74)
InChIKey
GDAQWLIBAYQQHN-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-thiazol-4-yl]methoxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1305.1989 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1306.2062 237.1
[M+Na]+ 1328.1881 254.2
[M-H]- 1304.1916 236.6
[M+NH4]+ 1323.2327 243.6
[M+K]+ 1344.1621 243.1
[M+H-H2O]+ 1288.1962 226.4
[M+HCOO]- 1350.1971 244.5
[M+CH3COO]- 1364.2128 246.8
[M+Na-2H]- 1326.1736 233.1
[M]+ 1305.1984 278.3
[M]- 1305.1994 278.3
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.