CID 74028297

Lissoclinamide 1

Structural Information

Molecular Formula
C35H43N7O5S2
SMILES
CCC(C)C1C2=NC(=CS2)C(=O)NC(C(=O)N3CCCC3C4=NC(C(O4)C)C(=O)NC(C5=NC(=CS5)C(=O)N1)C(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44)
InChIKey
JQFURXDLANWKPX-UHFFFAOYSA-N
Compound name
8-benzyl-15-butan-2-yl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

705.27673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.28401 241.4
[M+Na]+ 728.26595 246.5
[M-H]- 704.26945 240.9
[M+NH4]+ 723.31055 240.3
[M+K]+ 744.23989 245.7
[M+H-H2O]+ 688.27399 246.8
[M+HCOO]- 750.27493 232.1
[M+CH3COO]- 764.29058 242.6
[M+Na-2H]- 726.25140 229.1
[M]+ 705.27618 244.6
[M]- 705.27728 244.6
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

patents stripe