CID 4694

25-benzyl-7-methyl-4,11,18-tri(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

Structural Information

Molecular Formula
C37H46N8O6S2
SMILES
CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(CO4)C(=O)NC(C5=NC(=CS5)C(=O)NC(C(=N2)O1)C(C)C)CC6=CC=CC=C6)C(C)C)C(C)C
InChI
InChI=1S/C37H46N8O6S2/c1-17(2)26-34-39-23(14-50-34)30(46)38-22(13-21-11-9-8-10-12-21)36-40-24(15-52-36)31(47)43-27(18(3)4)35-45-29(20(7)51-35)33(49)44-28(19(5)6)37-41-25(16-53-37)32(48)42-26/h8-12,15-20,22-23,26-29H,13-14H2,1-7H3,(H,38,46)(H,42,48)(H,43,47)(H,44,49)
InChIKey
DIJMIACMPAVWLR-UHFFFAOYSA-N
Compound name
25-benzyl-7-methyl-4,11,18-tri(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.29816 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.30544 236.1
[M+Na]+ 785.28738 245.9
[M-H]- 761.29088 229.1
[M+NH4]+ 780.33198 237.6
[M+K]+ 801.26132 236.1
[M+H-H2O]+ 745.29542 216.0
[M+HCOO]- 807.29636 239.0
[M+CH3COO]- 821.31201 242.4
[M+Na-2H]- 783.27283 224.3
[M]+ 762.29761 257.8
[M]- 762.29871 257.8
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.