PubChemLite - Chondrochloren a (C27H40ClNO7)

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)OC)O)OC)/C)O

InChI

InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34)/b13-12-,17-14+/t16-,18+,22-,23+,25-,26-/m1/s1

InChIKey

FYBGSKAWXCBCIQ-JRAUAZSASA-N

Compound name

(E,2R,3R,4R,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-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]+	526.25658	224.6
[M+Na]+	548.23852	223.3
[M-H]-	524.24202	222.4
[M+NH4]+	543.28312	224.5
[M+K]+	564.21246	220.9
[M+H-H2O]+	508.24656	218.7
[M+HCOO]-	570.24750	208.9
[M+CH3COO]-	584.26315	246.0
[M+Na-2H]-	546.22397	211.5
[M]+	525.24875	229.6
[M]-	525.24985	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.25658

224.6

[M+Na]+

548.23852

223.3

[M-H]-

524.24202

222.4

[M+NH4]+

543.28312

224.5

[M+K]+

564.21246

220.9

[M+H-H2O]+

508.24656

218.7

[M+HCOO]-

570.24750

208.9

[M+CH3COO]-

584.26315

246.0

[M+Na-2H]-

546.22397

211.5

[M]+

525.24875

229.6

[M]-

525.24985

229.6

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

Chondrochloren a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe