CID 483840

4,4-dichloropentyl-(1-hydroxy-1-methyl-ethyl)-isopropyl-dimethyl-[?]tetrone

Structural Information

Molecular Formula
C28H40Cl2N4O7S2
SMILES
CC(C)[C@H]1C2=NC(=CS2)C(=O)OC(C(C(=O)OC(C3=NC(CS3)C(=O)NCC(=O)N1)C(C)(C)O)(C)C)CCCC(C)(Cl)Cl
InChI
InChI=1S/C28H40Cl2N4O7S2/c1-14(2)19-22-33-16(13-42-22)24(37)40-17(9-8-10-28(7,29)30)26(3,4)25(38)41-20(27(5,6)39)23-32-15(12-43-23)21(36)31-11-18(35)34-19/h13-15,17,19-20,39H,8-12H2,1-7H3,(H,31,36)(H,34,35)/t15?,17?,19-,20?/m0/s1
InChIKey
XZRCVAJXDSWDNB-ZQEOKTMCSA-N
Compound name
(7S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.1716 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.17888 247.9
[M+Na]+ 701.16082 252.2
[M-H]- 677.16432 243.3
[M+NH4]+ 696.20542 247.1
[M+K]+ 717.13476 251.4
[M+H-H2O]+ 661.16886 253.1
[M+HCOO]- 723.16980 228.1
[M+CH3COO]- 737.18545 253.3
[M+Na-2H]- 699.14627 244.2
[M]+ 678.17105 252.6
[M]- 678.17215 252.6
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.