CID 10581455

Chembl122465

Structural Information

Molecular Formula
C47H51NO15
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)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=C(C=C7)O)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)48-41(55)28-15-11-8-12-16-28)22-47(58)40(62-42(56)29-17-19-30(51)20-18-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKey
VLTJGIYNKLKYDP-MZXODVADSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.32587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.333146 279.7
[M+Na]+ 892.315088 281.8
[M-H]- 868.318594 281.2
[M+NH4]+ 887.359693 281.1
[M+K]+ 908.289028 275.4
[M+H-H2O]+ 852.323130 272.3
[M+HCOO]- 914.324071 281.9
[M+CH3COO]- 928.339721 283.5
[M+Na-2H]- 890.300536 291.8
[M]+ 869.32532142 290.5
[M]- 869.32641858 290.5
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.