CID 16130597

1-[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]azetidine-3-carboxamide

Structural Information

Molecular Formula
C52H50N14O9S6
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)N8CC(C8)C(=O)N)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C52H50N14O9S6/c1-22(2)36-51-65-39(33(81-51)17-75-5)44(72)55-14-35(68)62-40(41(69)24-9-7-6-8-10-24)50-60-31(20-79-50)48-58-29(18-77-48)38-26(11-12-27(56-38)47-61-32(21-78-47)52(74)66-15-25(16-66)42(53)70)46-59-30(19-76-46)43(71)57-28(13-34(67)54-4)49-64-37(23(3)80-49)45(73)63-36/h6-12,18-22,25,28,36,40-41,69H,13-17H2,1-5H3,(H2,53,70)(H,54,67)(H,55,72)(H,57,71)(H,62,68)(H,63,73)
InChIKey
XXSPHLKTHMFXFK-UHFFFAOYSA-N
Compound name
1-[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]azetidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1206.221 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.2283 243.1
[M+Na]+ 1229.2102 259.7
[M-H]- 1205.2137 242.1
[M+NH4]+ 1224.2548 249.1
[M+K]+ 1245.1842 248.9
[M+H-H2O]+ 1189.2183 230.0
[M+HCOO]- 1251.2192 249.9
[M+CH3COO]- 1265.2349 252.2
[M+Na-2H]- 1227.1957 237.0
[M]+ 1206.2205 283.0
[M]- 1206.2215 283.0
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.