CID 179978

Lissoclinamide 5

Structural Information

Molecular Formula
C38H41N7O5S2
SMILES
C[C@@H]1[C@H]2C(=O)N[C@H](C3=NC(=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/C38H41N7O5S2/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/h4-9,11-14,19-22,25-26,29-31H,10,15-18H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25-,26+,29+,30+,31+/m1/s1
InChIKey
XWRRCRXUEXAWCD-ILHVVAMWSA-N
Compound name
(2S,8S,15R,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),18,21(29)-pentaene-7,10,17,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

739.26105 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.26833 237.1
[M+Na]+ 762.25027 242.6
[M-H]- 738.25377 239.7
[M+NH4]+ 757.29487 234.5
[M+K]+ 778.22421 241.2
[M+H-H2O]+ 722.25831 241.4
[M+HCOO]- 784.25925 229.7
[M+CH3COO]- 798.27490 238.7
[M+Na-2H]- 760.23572 226.4
[M]+ 739.26050 239.5
[M]- 739.26160 239.5
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