CID 21604881

Lissoclinamide 9

Structural Information

Molecular Formula
C35H45N7O5S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H](CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C(=O)N4CCC[C@H]4C5=N[C@@H]([C@H](O5)C)C(=O)N1)CC6=CC=CC=C6)C(C)C
InChI
InChI=1S/C35H45N7O5S2/c1-6-19(4)27-34-38-24(17-49-34)30(44)39-26(18(2)3)33-37-23(16-48-33)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)40-27/h7-9,11-12,16,18-20,22,24-28H,6,10,13-15,17H2,1-5H3,(H,36,43)(H,39,44)(H,40,45)/t19-,20+,22+,24-,25-,26+,27-,28-/m0/s1
InChIKey
YNBCKFJSPUOTNW-FSRPSNKUSA-N
Compound name
(2S,8R,15R,18R,22S,25S,26R)-8-benzyl-22-[(2S)-butan-2-yl]-26-methyl-15-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),21(29)-tetraene-7,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.29236 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.29964 241.8
[M+Na]+ 730.28158 245.3
[M-H]- 706.28508 240.1
[M+NH4]+ 725.32618 240.4
[M+K]+ 746.25552 244.7
[M+H-H2O]+ 690.28962 247.3
[M+HCOO]- 752.29056 229.9
[M+CH3COO]- 766.30621 242.0
[M+Na-2H]- 728.26703 228.1
[M]+ 707.29181 242.7
[M]- 707.29291 242.7
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.