CID 485639

2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]-n-[3-(4-oxidomorpholin-4-ium-4-yl)propyl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C55H58N14O10S6
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)NCCC[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/C55H58N14O10S6/c1-27(2)40-55-68-43(37(85-55)22-78-5)48(75)58-21-39(71)65-44(45(72)29-10-7-6-8-11-29)54-64-36(26-83-54)52-61-33(23-81-52)42-30(12-13-31(59-42)51-63-34(24-82-51)46(73)57-14-9-15-69(77)16-18-79-19-17-69)50-62-35(25-80-50)47(74)60-32(20-38(70)56-4)53-67-41(28(3)84-53)49(76)66-40/h6-8,10-13,23-27,32,40,44-45,72H,9,14-22H2,1-5H3,(H,56,70)(H,57,73)(H,58,75)(H,60,74)(H,65,71)(H,66,76)
InChIKey
GCHLJESYNPXQNL-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-[3-(4-oxidomorpholin-4-ium-4-yl)propyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1266.2784 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.2857 222.8
[M+Na]+ 1289.2676 240.1
[M-H]- 1265.2711 222.6
[M+NH4]+ 1284.3122 230.1
[M+K]+ 1305.2416 230.2
[M+H-H2O]+ 1249.2757 212.4
[M+HCOO]- 1311.2766 231.3
[M+CH3COO]- 1325.2923 234.1
[M+Na-2H]- 1287.2531 224.6
[M]+ 1266.2779 270.4
[M]- 1266.2789 270.4
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.