PubChemLite - Hectochlorin (C27H34Cl2N2O9S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@H](C(OC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)(C)O)(C)C)OC(=O)C)CCCC(C)(Cl)Cl

InChI

InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1

InChIKey

USXIYWCPCGVOKF-NOENWEJRSA-N

Compound name

[(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	665.11558	244.2
[M+Na]+	687.09752	251.5
[M-H]-	663.10102	245.7
[M+NH4]+	682.14212	246.8
[M+K]+	703.07146	253.4
[M+H-H2O]+	647.10556	250.2
[M+HCOO]-	709.10650	232.8
[M+CH3COO]-	723.12215	254.5
[M+Na-2H]-	685.08297	244.9
[M]+	664.10775	258.6
[M]-	664.10885	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.11558

244.2

[M+Na]+

687.09752

251.5

[M-H]-

663.10102

245.7

[M+NH4]+

682.14212

246.8

[M+K]+

703.07146

253.4

[M+H-H2O]+

647.10556

250.2

[M+HCOO]-

709.10650

232.8

[M+CH3COO]-

723.12215

254.5

[M+Na-2H]-

685.08297

244.9

[M]+

664.10775

258.6

[M]-

664.10885

258.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hectochlorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe