CID 218179

Brn 5418310

Structural Information

Molecular Formula
C33H44N8O9S
SMILES
CCCC1C(=O)NC(C(=O)NC(C(=O)NC2CSC3=C(CC(C(=O)N1)NC(=O)CNC(=O)C4CC(CN4C2=O)O)C5=CC=CC=C5N3)C(C)O)C
InChI
InChI=1S/C33H44N8O9S/c1-4-7-21-28(46)35-15(2)27(45)40-26(16(3)42)31(49)38-23-14-51-32-19(18-8-5-6-9-20(18)39-32)11-22(29(47)37-21)36-25(44)12-34-30(48)24-10-17(43)13-41(24)33(23)50/h5-6,8-9,15-17,21-24,26,39,42-43H,4,7,10-14H2,1-3H3,(H,34,48)(H,35,46)(H,36,44)(H,37,47)(H,38,49)(H,40,45)
InChIKey
CJDZYWFADRTIIM-UHFFFAOYSA-N
Compound name
18-hydroxy-34-(1-hydroxyethyl)-31-methyl-28-propyl-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-tetraene-15,21,24,26,29,32,35-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.29517 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.30245 269.4
[M+Na]+ 751.28439 274.6
[M-H]- 727.28789 254.1
[M+NH4]+ 746.32899 265.3
[M+K]+ 767.25833 255.2
[M+H-H2O]+ 711.29243 239.1
[M+HCOO]- 773.29337 266.3
[M+CH3COO]- 787.30902 269.3
[M+Na-2H]- 749.26984 253.3
[M]+ 728.29462 271.9
[M]- 728.29572 271.9
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.