PubChemLite - Chondrochloren b (C28H42ClNO7)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O

InChI

InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/b14-13-,18-15+/t17-,19+,23-,24+,26-,27-/m1/s1

InChIKey

BIBQKWSSQXEIHK-IRFDLBBPSA-N

Compound name

(E,2R,3R,4R,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

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]+	540.27223	229.0
[M+Na]+	562.25417	227.3
[M-H]-	538.25767	222.7
[M+NH4]+	557.29877	227.8
[M+K]+	578.22811	224.7
[M+H-H2O]+	522.26221	223.0
[M+HCOO]-	584.26315	211.9
[M+CH3COO]-	598.27880	248.7
[M+Na-2H]-	560.23962	215.5
[M]+	539.26440	216.4
[M]-	539.26550	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.27223

229.0

[M+Na]+

562.25417

227.3

[M-H]-

538.25767

222.7

[M+NH4]+

557.29877

227.8

[M+K]+

578.22811

224.7

[M+H-H2O]+

522.26221

223.0

[M+HCOO]-

584.26315

211.9

[M+CH3COO]-

598.27880

248.7

[M+Na-2H]-

560.23962

215.5

[M]+

539.26440

216.4

[M]-

539.26550

216.4

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

Chondrochloren b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe