CID 122197283

Chembl3706531

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)NC(=O)OC(C)(C)C=O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C43H51NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,20,26-28,30-33,35,47-49,54H,18-19,21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
CIIULBZUEYRYBL-VCVYQWHSSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methyl-1-oxopropan-2-yl)oxycarbonylamino]-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

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.33315 274.0
[M+Na]+ 844.31509 275.8
[M-H]- 820.31859 275.0
[M+NH4]+ 839.35969 275.1
[M+K]+ 860.28903 269.5
[M+H-H2O]+ 804.32313 267.0
[M+HCOO]- 866.32407 276.0
[M+CH3COO]- 880.33972 277.8
[M+Na-2H]- 842.30054 285.9
[M]+ 821.32532 282.3
[M]- 821.32642 282.3
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.