CID 168010327

Ulithiacyclamide e

Structural Information

Molecular Formula
C35H44N8O8S4
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H]3CSSC[C@@H](C(=O)N1)NC(=O)C4=CSC(=N4)[C@H](NC(=O)[C@@H](NC3=O)[C@@H](C)O)CC(C)C)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H44N8O8S4/c1-16(2)10-20-34-40-22(12-52-34)28(46)38-25-15-55-54-14-24(30(48)42-26(17(3)44)32(50)36-20)39-29(47)23-13-53-35(41-23)21(11-19-8-6-5-7-9-19)37-33(51)27(18(4)45)43-31(25)49/h5-9,12-13,16-18,20-21,24-27,44-45H,10-11,14-15H2,1-4H3,(H,36,50)(H,37,51)(H,38,46)(H,39,47)(H,42,48)(H,43,49)/t17-,18-,20-,21-,24+,25+,26+,27+/m1/s1
InChIKey
NLVXWJPLNQGFEL-JGBLAYLZSA-N
Compound name
(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1R)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.2165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.22378 251.1
[M+Na]+ 855.20572 262.7
[M-H]- 831.20922 242.5
[M+NH4]+ 850.25032 251.9
[M+K]+ 871.17966 241.5
[M+H-H2O]+ 815.21376 226.2
[M+HCOO]- 877.21470 253.1
[M+CH3COO]- 891.23035 256.0
[M+Na-2H]- 853.19117 242.3
[M]+ 832.21595 274.5
[M]- 832.21705 274.5
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.