CID 16130633

3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-(thiazolo[5,4-b]pyridin-2-ylsulfanylmethyl)[?]yl]thiazole-4-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C56H49N15O9S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSC4=NC5=C(S4)N=CC=C5)C(=O)NCC(=O)NC(C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NCCC(=O)O)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C56H49N15O9S8/c1-24(2)39-55-71-42(35(87-55)23-85-56-67-28-11-8-15-59-50(28)88-56)47(79)60-18-37(73)68-43(44(76)26-9-6-5-7-10-26)54-66-34(22-84-54)52-63-31(19-82-52)41-27(12-13-29(61-41)51-65-32(20-83-51)45(77)58-16-14-38(74)75)49-64-33(21-81-49)46(78)62-30(17-36(72)57-4)53-70-40(25(3)86-53)48(80)69-39/h5-13,15,19-22,24,30,39,43-44,76H,14,16-18,23H2,1-4H3,(H,57,72)(H,58,77)(H,60,79)(H,62,78)(H,68,73)(H,69,80)(H,74,75)
InChIKey
IFZMVPFUEYXWCC-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-([1,3]thiazolo[5,4-b]pyridin-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

1331.1603 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1332.1676 236.2
[M+Na]+ 1354.1495 253.1
[M-H]- 1330.1530 237.3
[M+NH4]+ 1349.1941 243.2
[M+K]+ 1370.1235 244.3
[M+H-H2O]+ 1314.1576 228.6
[M+HCOO]- 1376.1585 244.2
[M+CH3COO]- 1390.1742 246.3
[M+Na-2H]- 1352.1350 233.7
[M]+ 1331.1598 276.0
[M]- 1331.1608 276.0
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.