CID 15765780

Chembl3706532

Structural Information

Molecular Formula
C43H51NO15
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N6C(C(OC6=O)(C)C)O)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C43H51NO15/c1-21-25(56-36(51)31(48)29(23-14-10-8-11-15-23)44-37(52)40(5,6)59-38(44)53)19-43(54)34(57-35(50)24-16-12-9-13-17-24)32-41(7,33(49)30(47)28(21)39(43,3)4)26(46)18-27-42(32,20-55-27)58-22(2)45/h8-17,25-27,29-32,34,37,46-48,52,54H,18-20H2,1-7H3/t25-,26-,27+,29-,30+,31+,32-,34-,37?,41+,42-,43+/m0/s1
InChIKey
MZGHWPNTSVYFCV-APYNTUORSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxy-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.32587 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.33315 272.8
[M+Na]+ 844.31509 274.7
[M-H]- 820.31859 273.5
[M+NH4]+ 839.35969 273.9
[M+K]+ 860.28903 269.6
[M+H-H2O]+ 804.32313 267.1
[M+HCOO]- 866.32407 274.9
[M+CH3COO]- 880.33972 276.6
[M+Na-2H]- 842.30054 282.4
[M]+ 821.32532 279.8
[M]- 821.32642 279.8
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.