CID 485636

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

Structural Information

Molecular Formula
C54H56N14O9S6
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)NCCN8CCOCC8)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C54H56N14O9S6/c1-26(2)39-54-67-42(36(83-54)21-76-5)47(74)57-20-38(70)64-43(44(71)28-9-7-6-8-10-28)53-63-35(25-81-53)51-60-32(22-79-51)41-29(11-12-30(58-41)50-62-33(23-80-50)45(72)56-13-14-68-15-17-77-18-16-68)49-61-34(24-78-49)46(73)59-31(19-37(69)55-4)52-66-40(27(3)82-52)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
GOWMOVCMQLDKTQ-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-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1236.268 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.2753 234.8
[M+Na]+ 1259.2572 251.5
[M-H]- 1235.2607 233.4
[M+NH4]+ 1254.3018 241.0
[M+K]+ 1275.2312 241.8
[M+H-H2O]+ 1219.2653 222.9
[M+HCOO]- 1281.2662 242.0
[M+CH3COO]- 1295.2819 244.4
[M+Na-2H]- 1257.2427 229.9
[M]+ 1236.2675 275.1
[M]- 1236.2685 275.1
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.