CID 156581235

Hectochlorin d

Structural Information

Molecular Formula
C28H36Cl2N2O9S2
SMILES
CC(=O)OC1C2=NC(=CS2)C(=O)OC(C(C(=O)OC(C3=NC(=CS3)C(=O)OC1(C)C)C(C)(C)O)(C)C)CCCC(C)(Cl)Cl
InChI
InChI=1S/C28H36Cl2N2O9S2/c1-14(33)38-19-21-31-15(12-43-21)22(34)39-17(10-9-11-28(8,29)30)25(2,3)24(36)40-18(26(4,5)37)20-32-16(13-42-20)23(35)41-27(19,6)7/h12-13,17-19,37H,9-11H2,1-8H3
InChIKey
YLZCHGRTZRQGND-UHFFFAOYSA-N
Compound name
[12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13,13-tetramethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.1239 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.13118 242.8
[M+Na]+ 701.11312 250.4
[M-H]- 677.11662 244.0
[M+NH4]+ 696.15772 246.7
[M+K]+ 717.08706 252.6
[M+H-H2O]+ 661.12116 249.5
[M+HCOO]- 723.12210 231.2
[M+CH3COO]- 737.13775 256.5
[M+Na-2H]- 699.09857 245.7
[M]+ 678.12335 258.1
[M]- 678.12445 258.1
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

No patent data available for this compound.