CID 16130616

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

Structural Information

Molecular Formula
C56H57N13O10S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC(=O)C)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/C56H57N13O10S8/c1-25(2)40-55-69-43(36(86-55)24-84-87-27(4)70)48(77)59-19-38(72)66-44(45(74)28-12-10-9-11-13-28)54-65-35(23-83-54)52-62-32(20-81-52)42-29(14-15-30(60-42)51-64-33(21-82-51)46(75)58-17-16-39(73)79-56(5,6)7)50-63-34(22-80-50)47(76)61-31(18-37(71)57-8)53-68-41(26(3)85-53)49(78)67-40/h9-15,20-23,25,31,40,44-45,74H,16-19,24H2,1-8H3,(H,57,71)(H,58,75)(H,59,77)(H,61,76)(H,66,72)(H,67,78)
InChIKey
IESHJDBATLIVMS-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[2-[28-[(acetyldisulfanyl)methyl]-35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-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

1327.2117 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1328.2190 240.1
[M+Na]+ 1350.2009 257.3
[M-H]- 1326.2044 242.1
[M+NH4]+ 1345.2455 247.3
[M+K]+ 1366.1749 246.6
[M+H-H2O]+ 1310.2090 231.2
[M+HCOO]- 1372.2099 248.3
[M+CH3COO]- 1386.2256 250.4
[M+Na-2H]- 1348.1864 239.8
[M]+ 1327.2112 281.7
[M]- 1327.2122 281.7
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.