CID 16130625

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

Structural Information

Molecular Formula
C59H58N14O9S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=CC=CC=N4)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCC(=O)OC(C)(C)C)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C59H58N14O9S8/c1-28(2)43-58-73-46(38(89-58)27-87-90-41-15-11-12-19-61-41)51(80)63-22-40(75)70-47(48(77)30-13-9-8-10-14-30)57-69-37(26-86-57)55-66-34(23-84-55)45-31(16-17-32(64-45)54-68-35(24-85-54)49(78)62-20-18-42(76)82-59(4,5)6)53-67-36(25-83-53)50(79)65-33(21-39(74)60-7)56-72-44(29(3)88-56)52(81)71-43/h8-17,19,23-26,28,33,43,47-48,77H,18,20-22,27H2,1-7H3,(H,60,74)(H,62,78)(H,63,80)(H,65,79)(H,70,75)(H,71,81)
InChIKey
GLOMDDAFBZUXSN-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-[(pyridin-2-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

1362.2277 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1363.2350 241.0
[M+Na]+ 1385.2169 258.5
[M-H]- 1361.2204 242.5
[M+NH4]+ 1380.2615 248.2
[M+K]+ 1401.1909 247.4
[M+H-H2O]+ 1345.2250 232.1
[M+HCOO]- 1407.2259 249.1
[M+CH3COO]- 1421.2416 251.2
[M+Na-2H]- 1383.2024 240.1
[M]+ 1362.2272 282.4
[M]- 1362.2282 282.4
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.