CID 11103504

Chondrochloren b

Structural Information

Molecular Formula
C28H42ClNO7
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.26495 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.27223 227.8
[M+Na]+ 562.25417 240.0
[M+NH4]+ 557.29877 241.0
[M+K]+ 578.22811 237.9
[M-H]- 538.25767 237.6
[M+Na-2H]- 560.23962 223.1
[M]+ 539.26440 237.3
[M]- 539.26550 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.