CID 9579284

Methyl (ne)-n-[(2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(e)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]carbamate

Structural Information

Molecular Formula
C43H64N2O11
SMILES
CC[C@@H]1[C@@](C2[C@H](/C(=N/C(=O)OC)/[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=C/C=C/C4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H64N2O11/c1-12-33-43(8,50)38-27(4)34(44-41(49)51-11)25(2)22-42(7,53-24-31(23-52-38)20-16-19-30-17-14-13-15-18-30)37(28(5)35(46)29(6)39(48)55-33)56-40-36(47)32(45(9)10)21-26(3)54-40/h13-20,25-29,32-33,36-38,40,47,50H,12,21-24H2,1-11H3/b19-16+,31-20+,44-34+/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38?,40+,42-,43-/m1/s1
InChIKey
MSQYHCQLLWDTPV-CMVAUTOWSA-N
Compound name
methyl (NE)-N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.451 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.45828 300.6
[M+Na]+ 807.44022 303.7
[M-H]- 783.44372 296.7
[M+NH4]+ 802.48482 300.1
[M+K]+ 823.41416 282.8
[M+H-H2O]+ 767.44826 280.8
[M+HCOO]- 829.44920 300.7
[M+CH3COO]- 843.46485 300.2
[M+Na-2H]- 805.42567 323.3
[M]+ 784.45045 312.1
[M]- 784.45155 312.1
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.