CID 166451386

2243233-98-7

Structural Information

Molecular Formula
C46H55NO14
SMILES
CC/C=C\CC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C46H55NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h9-20,30-32,35-38,40,50,52,56H,8,21-24H2,1-7H3,(H,47,51)/b12-9-/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1
InChIKey
LSOVJCKSKLRBIC-VYPJZJNASA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(Z)-hex-3-enoyl]amino]-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.36224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.36952 278.2
[M+Na]+ 868.35146 278.8
[M+NH4]+ 863.39606 279.1
[M+K]+ 884.32540 281.4
[M-H]- 844.35496 277.4
[M+Na-2H]- 866.33691 286.3
[M]+ 845.36169 278.4
[M]- 845.36279 278.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.