CID 16130639

6-[[2-[hydroxymethyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C53H53N13O10S6
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)NCCCCCC(=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/C53H53N13O10S6/c1-24(2)38-53-66-41(34(19-67)82-53)46(75)56-18-36(69)63-42(43(72)26-11-7-5-8-12-26)52-62-33(23-80-52)50-59-30(20-78-50)40-27(14-15-28(57-40)49-61-31(21-79-49)44(73)55-16-10-6-9-13-37(70)71)48-60-32(22-77-48)45(74)58-29(17-35(68)54-4)51-65-39(25(3)81-51)47(76)64-38/h5,7-8,11-12,14-15,20-24,29,38,42-43,67,72H,6,9-10,13,16-19H2,1-4H3,(H,54,68)(H,55,73)(H,56,75)(H,58,74)(H,63,69)(H,64,76)(H,70,71)
InChIKey
XXSWRHTZLCCFSI-UHFFFAOYSA-N
Compound name
6-[[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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1223.2362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1224.2435 248.8
[M+Na]+ 1246.2254 265.9
[M-H]- 1222.2289 248.3
[M+NH4]+ 1241.2700 255.1
[M+K]+ 1262.1994 255.6
[M+H-H2O]+ 1206.2335 235.2
[M+HCOO]- 1268.2344 255.8
[M+CH3COO]- 1282.2501 258.0
[M+Na-2H]- 1244.2109 242.7
[M]+ 1223.2357 290.5
[M]- 1223.2367 290.5
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.