CID 485640

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

Structural Information

Molecular Formula
C50H50N14O8S6
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)NCCN)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C50H50N14O8S6/c1-22(2)35-50-64-38(32(78-50)17-72-5)43(70)54-16-34(66)61-39(40(67)24-9-7-6-8-10-24)49-60-31(21-76-49)47-57-28(18-74-47)37-25(11-12-26(55-37)46-59-29(19-75-46)41(68)53-14-13-51)45-58-30(20-73-45)42(69)56-27(15-33(65)52-4)48-63-36(23(3)77-48)44(71)62-35/h6-12,18-22,27,35,39-40,67H,13-17,51H2,1-5H3,(H,52,65)(H,53,68)(H,54,70)(H,56,69)(H,61,66)(H,62,71)
InChIKey
RTXTZPSMFWVODX-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1166.2261 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.2334 250.0
[M+Na]+ 1189.2153 267.5
[M-H]- 1165.2188 249.1
[M+NH4]+ 1184.2599 256.4
[M+K]+ 1205.1893 257.6
[M+H-H2O]+ 1149.2234 236.6
[M+HCOO]- 1211.2243 257.1
[M+CH3COO]- 1225.2400 259.2
[M+Na-2H]- 1187.2008 243.9
[M]+ 1166.2256 292.4
[M]- 1166.2266 292.4
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.