CID 16130607

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

Structural Information

Molecular Formula
C52H51N13O11S6
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)NC[C@H](CC(=O)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/C52H51N13O11S6/c1-22(2)37-52-65-40(33(82-52)17-76-5)45(74)55-16-35(68)62-41(42(71)24-9-7-6-8-10-24)51-61-32(21-80-51)49-58-29(18-78-49)39-26(11-12-27(56-39)48-60-30(19-79-48)43(72)54-15-25(66)13-36(69)70)47-59-31(20-77-47)44(73)57-28(14-34(67)53-4)50-64-38(23(3)81-50)46(75)63-37/h6-12,18-22,25,28,37,41-42,66,71H,13-17H2,1-5H3,(H,53,67)(H,54,72)(H,55,74)(H,57,73)(H,62,68)(H,63,75)(H,69,70)/t25-,28?,37?,41?,42?/m0/s1
InChIKey
GFQXSBJUGRRMRE-NFGQMHCASA-N
Compound name
(3S)-3-hydroxy-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]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1225.2156 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.2229 245.4
[M+Na]+ 1248.2048 262.2
[M-H]- 1224.2083 245.3
[M+NH4]+ 1243.2494 251.8
[M+K]+ 1264.1788 251.9
[M+H-H2O]+ 1208.2129 231.9
[M+HCOO]- 1270.2138 252.6
[M+CH3COO]- 1284.2295 254.8
[M+Na-2H]- 1246.1903 240.2
[M]+ 1225.2151 287.9
[M]- 1225.2161 287.9
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.