CID 16130641

6-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C58H56N14O10S7
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSC4=CC=CC=[N+]4[O-])C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCCCCC(=O)O)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C58H56N14O10S7/c1-28(2)43-58-71-46(38(89-58)27-83-41-15-10-12-20-72(41)82)51(80)61-22-40(74)68-47(48(77)30-13-7-5-8-14-30)57-67-37(26-87-57)55-64-34(23-85-55)45-31(17-18-32(62-45)54-66-35(24-86-54)49(78)60-19-11-6-9-16-42(75)76)53-65-36(25-84-53)50(79)63-33(21-39(73)59-4)56-70-44(29(3)88-56)52(81)69-43/h5,7-8,10,12-15,17-18,20,23-26,28,33,43,47-48,77H,6,9,11,16,19,21-22,27H2,1-4H3,(H,59,73)(H,60,78)(H,61,80)(H,63,79)(H,68,74)(H,69,81)(H,75,76)
InChIKey
UVIBLDBHXMALBG-UHFFFAOYSA-N
Compound name
6-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-28-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-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

1332.2349 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.2422 236.3
[M+Na]+ 1355.2241 254.0
[M-H]- 1331.2276 237.6
[M+NH4]+ 1350.2687 244.0
[M+K]+ 1371.1981 243.7
[M+H-H2O]+ 1315.2322 226.7
[M+HCOO]- 1377.2331 245.0
[M+CH3COO]- 1391.2488 247.2
[M+Na-2H]- 1353.2096 238.7
[M]+ 1332.2344 285.3
[M]- 1332.2354 285.3
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.