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]+ 870.33315 279.7
[M+Na]+ 892.31509 281.8
[M-H]- 868.31859 281.2
[M+NH4]+ 887.35969 281.1
[M+K]+ 908.28903 275.4
[M+H-H2O]+ 852.32313 272.3
[M+HCOO]- 914.32407 281.9
[M+CH3COO]- 928.33972 283.5
[M+Na-2H]- 890.30054 291.8
[M]+ 869.32532 290.5
[M]- 869.32642 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.