CID 16130619

Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[(7h-purin-6-yldisulfanyl)methyl][?]yl]thiazole-4-carbonyl]amino]propanoate

Structural Information

Molecular Formula
C59H57N17O9S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NC=NC5=C4NC=N5)C(=O)NCC(=O)NC(C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NCCC(=O)OC(C)(C)C)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C59H57N17O9S8/c1-26(2)40-58-76-43(36(92-58)23-90-93-56-45-47(64-24-63-45)65-25-66-56)50(83)62-18-38(78)73-44(46(80)28-11-9-8-10-12-28)57-72-35(22-89-57)54-69-32(19-87-54)42-29(13-14-30(67-42)53-71-33(20-88-53)48(81)61-16-15-39(79)85-59(4,5)6)52-70-34(21-86-52)49(82)68-31(17-37(77)60-7)55-75-41(27(3)91-55)51(84)74-40/h8-14,19-22,24-26,31,40,44,46,80H,15-18,23H2,1-7H3,(H,60,77)(H,61,81)(H,62,83)(H,68,82)(H,73,78)(H,74,84)(H,63,64,65,66)
InChIKey
VDNBSGHFNNXBCZ-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-28-[(7H-purin-6-yldisulfanyl)methyl]-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

1403.2291 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1404.2364 239.0
[M+Na]+ 1426.2183 255.6
[M-H]- 1402.2218 238.7
[M+NH4]+ 1421.2629 245.3
[M+K]+ 1442.1923 245.5
[M+H-H2O]+ 1386.2264 231.4
[M+HCOO]- 1448.2273 246.3
[M+CH3COO]- 1462.2430 248.3
[M+Na-2H]- 1424.2038 235.3
[M]+ 1403.2286 276.9
[M]- 1403.2296 276.9
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.