CID 16130615

4-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]-methyl-amino]butanoic acid

Structural Information

Molecular Formula
C53H53N13O10S6
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)N(C)CCCC(=O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C53H53N13O10S6/c1-24(2)38-52-65-41(34(82-52)19-76-6)45(73)55-18-36(68)62-42(43(71)26-11-8-7-9-12-26)51-60-32(22-80-51)49-58-30(20-78-49)40-27(14-15-28(56-40)48-61-33(23-79-48)53(75)66(5)16-10-13-37(69)70)47-59-31(21-77-47)44(72)57-29(17-35(67)54-4)50-64-39(25(3)81-50)46(74)63-38/h7-9,11-12,14-15,20-24,29,38,42-43,71H,10,13,16-19H2,1-6H3,(H,54,67)(H,55,73)(H,57,72)(H,62,68)(H,63,74)(H,69,70)
InChIKey
ZTCRMLHVQFXFED-UHFFFAOYSA-N
Compound name
4-[[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]-1,3-thiazole-4-carbonyl]-methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1223.2362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1224.2435 242.4
[M+Na]+ 1246.2254 259.6
[M-H]- 1222.2289 242.6
[M+NH4]+ 1241.2700 249.0
[M+K]+ 1262.1994 248.6
[M+H-H2O]+ 1206.2335 229.1
[M+HCOO]- 1268.2344 249.9
[M+CH3COO]- 1282.2501 252.2
[M+Na-2H]- 1244.2109 237.6
[M]+ 1223.2357 285.8
[M]- 1223.2367 285.8
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.