CID 132597315

Chembl4513374

Structural Information

Molecular Formula
C43H67NO12
SMILES
CO[C@@H](CC/C=C\CCCCC(=O)CCCCCCC(=O)CC/C=C\CCCCCCO[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
InChI
InChI=1S/C43H67NO12/c1-54-36(41(51)44-30-29-32-25-27-35(47)28-26-32)24-18-10-6-5-9-15-21-34(46)23-17-12-11-16-22-33(45)20-14-8-4-2-3-7-13-19-31-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h4,6,8,10,25-28,36-40,43,47-50H,2-3,5,7,9,11-24,29-31H2,1H3,(H,44,51)(H,52,53)/b8-4-,10-6-/t36-,37-,38-,39+,40-,43+/m0/s1
InChIKey
TXGCZMCVMPFOAS-JKBBUWHFSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(7Z,23Z,27S)-28-[2-(4-hydroxyphenyl)ethylamino]-27-methoxy-11,18,28-trioxooctacosa-7,23-dienoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.4663 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.47358 268.2
[M+Na]+ 812.45552 273.1
[M-H]- 788.45902 268.1
[M+NH4]+ 807.50012 271.8
[M+K]+ 828.42946 270.9
[M+H-H2O]+ 772.46356 268.8
[M+HCOO]- 834.46450 272.8
[M+CH3COO]- 848.48015 292.2
[M+Na-2H]- 810.44097 250.2
[M]+ 789.46575 263.7
[M]- 789.46685 263.7
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.