CID 73308967

7-butan-2-yl-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

Structural Information

Molecular Formula
C29H40Cl2N4O7S2
SMILES
CCC(C)C1C2=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/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)
InChIKey
VJSNPXXBMRWPEJ-UHFFFAOYSA-N
Compound name
7-butan-2-yl-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

690.1716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.17888 251.2
[M+Na]+ 713.16082 256.8
[M-H]- 689.16432 247.5
[M+NH4]+ 708.20542 250.1
[M+K]+ 729.13476 255.6
[M+H-H2O]+ 673.16886 255.9
[M+HCOO]- 735.16980 233.7
[M+CH3COO]- 749.18545 255.1
[M+Na-2H]- 711.14627 248.3
[M]+ 690.17105 258.6
[M]- 690.17215 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe