CID 179977

Lissoclinamide 4

Structural Information

Molecular Formula
C38H43N7O5S2
SMILES
C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
InChI
InChI=1S/C38H43N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,19,21-22,25-26,28-31H,10,15-18,20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25-,26+,28+,29+,30+,31+/m1/s1
InChIKey
HKYACNDBJBTRBK-OZEYYBSUSA-N
Compound name
(2S,8S,15R,18R,22S,25S,26R)-8,15-dibenzyl-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),21(29)-tetraene-7,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

741.27673 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.28401 237.4
[M+Na]+ 764.26595 241.3
[M-H]- 740.26945 238.9
[M+NH4]+ 759.31055 234.5
[M+K]+ 780.23989 240.1
[M+H-H2O]+ 724.27399 241.7
[M+HCOO]- 786.27493 227.5
[M+CH3COO]- 800.29058 238.0
[M+Na-2H]- 762.25140 225.3
[M]+ 741.27618 237.5
[M]- 741.27728 237.5
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

patents stripe