CID 16130617

Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(methyldisulfanyl)methyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoate

Structural Information

Molecular Formula
C55H57N13O9S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCC(=O)OC(C)(C)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/C55H57N13O9S8/c1-25(2)39-54-68-42(35(85-54)24-83-78-8)47(75)58-19-37(70)65-43(44(72)27-12-10-9-11-13-27)53-64-34(23-82-53)51-61-31(20-80-51)41-28(14-15-29(59-41)50-63-32(21-81-50)45(73)57-17-16-38(71)77-55(4,5)6)49-62-33(22-79-49)46(74)60-30(18-36(69)56-7)52-67-40(26(3)84-52)48(76)66-39/h9-15,20-23,25,30,39,43-44,72H,16-19,24H2,1-8H3,(H,56,69)(H,57,73)(H,58,75)(H,60,74)(H,65,70)(H,66,76)
InChIKey
WSOVGVLSUHYGER-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-[(methyldisulfanyl)methyl]-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1299.2168 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1300.2241 242.0
[M+Na]+ 1322.2060 259.4
[M-H]- 1298.2095 243.6
[M+NH4]+ 1317.2506 249.1
[M+K]+ 1338.1800 248.7
[M+H-H2O]+ 1282.2141 233.1
[M+HCOO]- 1344.2150 250.0
[M+CH3COO]- 1358.2307 252.2
[M+Na-2H]- 1320.1915 240.7
[M]+ 1299.2163 282.8
[M]- 1299.2173 282.8
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.