CID 485637

2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]-n-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C54H56N14O10S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCC[N+]8(CCOCC8)[O-])C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C54H56N14O10S6/c1-26(2)39-54-67-42(36(84-54)21-77-5)47(74)57-20-38(70)64-43(44(71)28-9-7-6-8-10-28)53-63-35(25-82-53)51-60-32(22-80-51)41-29(11-12-30(58-41)50-62-33(23-81-50)45(72)56-13-14-68(76)15-17-78-18-16-68)49-61-34(24-79-49)46(73)59-31(19-37(69)55-4)52-66-40(27(3)83-52)48(75)65-39/h6-12,22-26,31,39,43-44,71H,13-21H2,1-5H3,(H,55,69)(H,56,72)(H,57,74)(H,59,73)(H,64,70)(H,65,75)
InChIKey
MUCCKKZFEWHLSY-UHFFFAOYSA-N
Compound name
2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-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]-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1252.2628 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.2701 221.3
[M+Na]+ 1275.2520 238.5
[M-H]- 1251.2555 221.1
[M+NH4]+ 1270.2966 228.5
[M+K]+ 1291.2260 228.8
[M+H-H2O]+ 1235.2601 210.9
[M+HCOO]- 1297.2610 229.8
[M+CH3COO]- 1311.2767 232.6
[M+Na-2H]- 1273.2375 223.0
[M]+ 1252.2623 268.9
[M]- 1252.2633 268.9
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.