CID 168272147

Chembl5176929

Structural Information

Molecular Formula
C41H65NO13
SMILES
CO[C@@H](CC/C=C\CCCCC(=O)CCCCC(=O)CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(=O)NCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C41H65NO13/c1-53-34(39(50)42-26-25-29-23-24-32(45)33(46)28-29)22-14-10-6-5-9-13-19-31(44)21-16-15-20-30(43)18-12-8-4-2-3-7-11-17-27-54-41-37(49)35(47)36(48)38(55-41)40(51)52/h6,10,23-24,28,34-38,41,45-49H,2-5,7-9,11-22,25-27H2,1H3,(H,42,50)(H,51,52)/b10-6-/t34-,35-,36-,37+,38-,41+/m0/s1
InChIKey
YSZAKTQPCMCZHC-GXKJQEETSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(Z,25S)-26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-11,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.4456 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.45288 267.4
[M+Na]+ 802.43482 270.2
[M-H]- 778.43832 267.6
[M+NH4]+ 797.47942 269.2
[M+K]+ 818.40876 268.2
[M+H-H2O]+ 762.44286 266.8
[M+HCOO]- 824.44380 270.0
[M+CH3COO]- 838.45945 290.0
[M+Na-2H]- 800.42027 295.1
[M]+ 779.44505 262.2
[M]- 779.44615 262.2
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.