CID 16130603

3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C51H49N13O10S6
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(=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/C51H49N13O10S6/c1-22(2)36-51-64-39(32(80-51)17-74-5)44(72)54-16-34(66)61-40(41(69)24-9-7-6-8-10-24)50-60-31(21-78-50)48-57-28(18-76-48)38-25(11-12-26(55-38)47-59-29(19-77-47)42(70)53-14-13-35(67)68)46-58-30(20-75-46)43(71)56-27(15-33(65)52-4)49-63-37(23(3)79-49)45(73)62-36/h6-12,18-22,27,36,40-41,69H,13-17H2,1-5H3,(H,52,65)(H,53,70)(H,54,72)(H,56,71)(H,61,66)(H,62,73)(H,67,68)
InChIKey
PDNKYOVNDVGJGL-UHFFFAOYSA-N
Compound name
3-[[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]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1195.205 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.2123 243.2
[M+Na]+ 1218.1942 260.4
[M-H]- 1194.1977 242.8
[M+NH4]+ 1213.2388 249.6
[M+K]+ 1234.1682 249.9
[M+H-H2O]+ 1178.2023 229.9
[M+HCOO]- 1240.2032 250.4
[M+CH3COO]- 1254.2189 252.7
[M+Na-2H]- 1216.1797 237.1
[M]+ 1195.2045 285.1
[M]- 1195.2055 285.1
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.