CID 164136

122856-15-9

Structural Information

Molecular Formula
C57H83N13O13S4
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC6(SCC(S6)CNC(=O)CCC(=O)NCCCCCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8)C)C)C(C)O
InChI
InChI=1S/C57H83N13O13S4/c1-29-48(76)63-37-22-35-34-13-7-8-14-36(34)66-54(35)85-28-40(55(82)70-25-32(72)21-41(70)52(80)62-29)65-53(81)46(31(3)71)68-49(77)30(2)61-51(79)38(64-50(37)78)23-57(4)86-26-33(87-57)24-60-45(75)18-17-44(74)59-20-12-6-5-11-19-58-43(73)16-10-9-15-42-47-39(27-84-42)67-56(83)69-47/h7-8,13-14,29-33,37-42,46-47,66,71-72H,5-6,9-12,15-28H2,1-4H3,(H,58,73)(H,59,74)(H,60,75)(H,61,79)(H,62,80)(H,63,76)(H,64,78)(H,65,81)(H,68,77)(H2,67,69,83)
InChIKey
XZRULFCZVOUHQJ-UHFFFAOYSA-N
Compound name
N'-[[2-[[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]methyl]-2-methyl-1,3-dithiolan-4-yl]methyl]-N-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

132
Patents

1285.5116 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1286.5189 292.1
[M+Na]+ 1308.5008 301.9
[M-H]- 1284.5043 284.8
[M+NH4]+ 1303.5454 292.8
[M+K]+ 1324.4748 290.9
[M+H-H2O]+ 1268.5089 269.4
[M+HCOO]- 1330.5098 292.6
[M+CH3COO]- 1344.5255 294.2
[M+Na-2H]- 1306.4863 285.5
[M]+ 1285.5111 311.8
[M]- 1285.5121 311.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe