CID 21637543

21-benzyl-24-butan-2-yl-4,14-dimethyl-3-oxa-16,26-dithia-7,13,20,23,28,29,30-heptazapentacyclo[23.2.1.12,5.115,18.07,11]triaconta-1(27),2(30),15(29),17,25(28)-pentaene-6,12,19,22-tetrone

Structural Information

Molecular Formula
C33H39N7O5S2
SMILES
CCC(C)C1C2=NC(=CS2)C3=NC(C(O3)C)C(=O)N4CCCC4C(=O)NC(C5=NC(=CS5)C(=O)NC(C(=O)N1)CC6=CC=CC=C6)C
InChI
InChI=1S/C33H39N7O5S2/c1-5-17(2)25-32-37-23(16-47-32)30-39-26(19(4)45-30)33(44)40-13-9-12-24(40)29(43)34-18(3)31-36-22(15-46-31)28(42)35-21(27(41)38-25)14-20-10-7-6-8-11-20/h6-8,10-11,15-19,21,24-26H,5,9,12-14H2,1-4H3,(H,34,43)(H,35,42)(H,38,41)
InChIKey
ABGWWXGWIGDCFQ-UHFFFAOYSA-N
Compound name
21-benzyl-24-butan-2-yl-4,14-dimethyl-3-oxa-16,26-dithia-7,13,20,23,28,29,30-heptazapentacyclo[23.2.1.12,5.115,18.07,11]triaconta-1(27),2(30),15(29),17,25(28)-pentaene-6,12,19,22-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

677.2454 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.25268 235.6
[M+Na]+ 700.23462 242.2
[M-H]- 676.23812 235.3
[M+NH4]+ 695.27922 235.7
[M+K]+ 716.20856 240.9
[M+H-H2O]+ 660.24266 240.8
[M+HCOO]- 722.24360 227.9
[M+CH3COO]- 736.25925 237.6
[M+Na-2H]- 698.22007 224.2
[M]+ 677.24485 238.8
[M]- 677.24595 238.8
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

patents stripe