CID 168010344

(1r,4r,5s,8r,15r,18s,21r)-8-benzyl-18-[(1r)-1-hydroxyethyl]-4-methyl-21-(2-methylpropyl)-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone

Structural Information

Molecular Formula
C35H42N8O7S4
SMILES
C[C@@H]1[C@H]2C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H]4CSSC[C@@H](C(=N2)O1)NC(=O)C5=CSC(=N5)[C@H](NC(=O)[C@@H](NC4=O)[C@@H](C)O)CC(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C35H42N8O7S4/c1-16(2)10-20-34-40-23(13-51-34)29(46)39-25-15-54-53-14-24(30(47)42-26(17(3)44)31(48)36-20)38-28(45)22-12-52-35(41-22)21(11-19-8-6-5-7-9-19)37-32(49)27-18(4)50-33(25)43-27/h5-9,12-13,16-18,20-21,24-27,44H,10-11,14-15H2,1-4H3,(H,36,48)(H,37,49)(H,38,45)(H,39,46)(H,42,47)/t17-,18-,20-,21-,24+,25+,26+,27+/m1/s1
InChIKey
PWPRWPDNHHLZPB-JGBLAYLZSA-N
Compound name
(1R,4R,5S,8R,15R,18S,21R)-8-benzyl-18-[(1R)-1-hydroxyethyl]-4-methyl-21-(2-methylpropyl)-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.20593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.21321 245.0
[M+Na]+ 837.19515 257.2
[M-H]- 813.19865 237.3
[M+NH4]+ 832.23975 246.6
[M+K]+ 853.16909 240.4
[M+H-H2O]+ 797.20319 223.8
[M+HCOO]- 859.20413 247.8
[M+CH3COO]- 873.21978 250.9
[M+Na-2H]- 835.18060 233.9
[M]+ 814.20538 268.0
[M]- 814.20648 268.0
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

No patent data available for this compound.