CID 73792581

Hectochlorin b

Structural Information

Molecular Formula
C25H32Cl2N2O8S2
SMILES
CC1C(OC(=O)C2=CSC(=N2)C(C(OC(=O)C3=CSC(=N3)C(OC1=O)C(C)(C)O)(C)C)O)CCCC(C)(Cl)Cl
InChI
InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3
InChIKey
VZEAHVQDYHOSRG-UHFFFAOYSA-N
Compound name
12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.0977 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.10498 236.6
[M+Na]+ 645.08692 245.0
[M-H]- 621.09042 237.0
[M+NH4]+ 640.13152 240.5
[M+K]+ 661.06086 245.6
[M+H-H2O]+ 605.09496 242.6
[M+HCOO]- 667.09590 225.0
[M+CH3COO]- 681.11155 245.6
[M+Na-2H]- 643.07237 237.4
[M]+ 622.09715 248.7
[M]- 622.09825 248.7
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.