CID 16130635

[2-[hydroxymethyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]methyl n-methyl-n-(4-oxopentyl)carbamate

Structural Information

Molecular Formula
C54H55N13O10S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)COC(=O)N(C)CCCC(=O)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/C54H55N13O10S6/c1-25(2)39-53-66-42(36(19-68)83-53)46(74)56-18-38(71)63-43(44(72)28-12-8-7-9-13-28)52-62-35(24-81-52)50-60-33(22-80-50)41-30(14-15-31(58-41)49-57-29(21-78-49)20-77-54(76)67(6)16-10-11-26(3)69)48-61-34(23-79-48)45(73)59-32(17-37(70)55-5)51-65-40(27(4)82-51)47(75)64-39/h7-9,12-15,21-25,32,39,43-44,68,72H,10-11,16-20H2,1-6H3,(H,55,70)(H,56,74)(H,59,73)(H,63,71)(H,64,75)
InChIKey
NUZGYSRMBJUMTC-UHFFFAOYSA-N
Compound name
[2-[28-(hydroxymethyl)-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-thiazol-4-yl]methyl N-methyl-N-(4-oxopentyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1237.252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1238.2593 243.9
[M+Na]+ 1260.2412 261.1
[M-H]- 1236.2447 244.2
[M+NH4]+ 1255.2858 250.6
[M+K]+ 1276.2152 250.0
[M+H-H2O]+ 1220.2493 230.6
[M+HCOO]- 1282.2502 251.3
[M+CH3COO]- 1296.2659 253.6
[M+Na-2H]- 1258.2267 239.2
[M]+ 1237.2515 287.3
[M]- 1237.2525 287.3
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.