PubChemLite - Hectochlorin c (C27H35ClN2O9S2)

Structural Information

Molecular Formula

SMILES

CC1C(OC(=O)C2=CSC(=N2)C(C(OC(=O)C3=CSC(=N3)C(OC1=O)C(C)(C)O)(C)C)OC(=O)C)CCCC(C)Cl

InChI

InChI=1S/C27H35ClN2O9S2/c1-13(28)9-8-10-18-14(2)23(32)38-19(26(4,5)35)21-30-17(12-40-21)25(34)39-27(6,7)20(36-15(3)31)22-29-16(11-41-22)24(33)37-18/h11-14,18-20,35H,8-10H2,1-7H3

InChIKey

NJCRSCPKMAXMKK-UHFFFAOYSA-N

Compound name

[12-(4-chloropentyl)-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]+	631.15458	238.3
[M+Na]+	653.13652	245.4
[M-H]-	629.14002	239.7
[M+NH4]+	648.18112	241.4
[M+K]+	669.11046	247.3
[M+H-H2O]+	613.14456	243.6
[M+HCOO]-	675.14550	231.7
[M+CH3COO]-	689.16115	251.9
[M+Na-2H]-	651.12197	236.7
[M]+	630.14675	252.1
[M]-	630.14785	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.15458

238.3

[M+Na]+

653.13652

245.4

[M-H]-

629.14002

239.7

[M+NH4]+

648.18112

241.4

[M+K]+

669.11046

247.3

[M+H-H2O]+

613.14456

243.6

[M+HCOO]-

675.14550

231.7

[M+CH3COO]-

689.16115

251.9

[M+Na-2H]-

651.12197

236.7

[M]+

630.14675

252.1

[M]-

630.14785

252.1

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

Hectochlorin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe