CID 21604882

Lissoclinamide 10

Structural Information

Molecular Formula
C36H49N7O5S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H](CS2)C(=O)N[C@@H](C(=O)N3CCC[C@H]3C4=N[C@@H]([C@H](O4)C)C(=O)N[C@H](C5=N[C@@H](CS5)C(=O)N1)[C@@H](C)CC)CC6=CC=CC=C6
InChI
InChI=1S/C36H49N7O5S2/c1-6-19(3)27-34-38-24(17-49-34)30(44)37-23(16-22-12-9-8-10-13-22)36(47)43-15-11-14-26(43)33-42-29(21(5)48-33)32(46)41-28(20(4)7-2)35-39-25(18-50-35)31(45)40-27/h8-10,12-13,19-21,23-29H,6-7,11,14-18H2,1-5H3,(H,37,44)(H,40,45)(H,41,46)/t19-,20-,21+,23+,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
JMDXIJWOYKHTDI-DFZTUYHZSA-N
Compound name
(2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15,22-bis[(2S)-butan-2-yl]-26-methyl-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),14(30),21(29)-triene-7,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.32367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.33095 245.1
[M+Na]+ 746.31289 247.3
[M-H]- 722.31639 242.7
[M+NH4]+ 741.35749 243.0
[M+K]+ 762.28683 246.7
[M+H-H2O]+ 706.32093 250.5
[M+HCOO]- 768.32187 231.7
[M+CH3COO]- 782.33752 244.5
[M+Na-2H]- 744.29834 236.6
[M]+ 723.32312 245.0
[M]- 723.32422 245.0
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.