CID 16130634

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

Structural Information

Molecular Formula
C51H49N13O10S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCCC(=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(17-65)80-51)44(73)54-16-34(67)61-40(41(70)24-9-6-5-7-10-24)50-60-31(21-78-50)48-57-28(18-76-48)38-25(12-13-26(55-38)47-59-29(19-77-47)42(71)53-14-8-11-35(68)69)46-58-30(20-75-46)43(72)56-27(15-33(66)52-4)49-63-37(23(3)79-49)45(74)62-36/h5-7,9-10,12-13,18-22,27,36,40-41,65,70H,8,11,14-17H2,1-4H3,(H,52,66)(H,53,71)(H,54,73)(H,56,72)(H,61,67)(H,62,74)(H,68,69)
InChIKey
SIDMQELYKBAPIY-UHFFFAOYSA-N
Compound name
4-[[2-[28-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1195.205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.2123 245.3
[M+Na]+ 1218.1942 262.4
[M-H]- 1194.1977 244.9
[M+NH4]+ 1213.2388 251.7
[M+K]+ 1234.1682 252.3
[M+H-H2O]+ 1178.2023 231.9
[M+HCOO]- 1240.2032 252.5
[M+CH3COO]- 1254.2189 254.7
[M+Na-2H]- 1216.1797 239.1
[M]+ 1195.2045 287.1
[M]- 1195.2055 287.1
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.