CID 16130631

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

Structural Information

Molecular Formula
C51H49N13O9S7
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)C(=O)NCCC(=O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C51H49N13O9S7/c1-22(2)36-51-64-39(32(80-51)21-74-5)44(72)54-16-34(66)61-40(41(69)24-9-7-6-8-10-24)50-60-31(20-78-50)48-57-28(17-76-48)38-25(11-12-26(55-38)47-59-29(18-77-47)42(70)53-14-13-35(67)68)46-58-30(19-75-46)43(71)56-27(15-33(65)52-4)49-63-37(23(3)79-49)45(73)62-36/h6-12,17-20,22,27,36,40-41,69H,13-16,21H2,1-5H3,(H,52,65)(H,53,70)(H,54,72)(H,56,71)(H,61,66)(H,62,73)(H,67,68)
InChIKey
GHFFKEVUTUQNJT-UHFFFAOYSA-N
Compound name
3-[[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-thiazole-4-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1211.1821 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.1894 240.3
[M+Na]+ 1234.1713 257.6
[M-H]- 1210.1748 240.9
[M+NH4]+ 1229.2159 247.1
[M+K]+ 1250.1453 247.5
[M+H-H2O]+ 1194.1794 229.3
[M+HCOO]- 1256.1803 248.0
[M+CH3COO]- 1270.1960 250.3
[M+Na-2H]- 1232.1568 236.5
[M]+ 1211.1816 282.2
[M]- 1211.1826 282.2
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.