CID 9579298

(ne)-n-[(1r,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-(3-phenylpropoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C43H67N3O11
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[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(=N/OCCCC4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H67N3O11/c1-12-34-43(9,51)39-27(4)35(44-30(7)47)25(2)22-42(8,53-24-32(23-52-39)45-54-20-16-19-31-17-14-13-15-18-31)38(28(5)36(48)29(6)40(50)56-34)57-41-37(49)33(46(10)11)21-26(3)55-41/h13-15,17-18,25-29,33-34,37-39,41,49,51H,12,16,19-24H2,1-11H3/b44-35?,45-32+/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39-,41+,42-,43-/m1/s1
InChIKey
FOFVTTCXCGSESK-HIDWOZLBSA-N
Compound name
N-[(1R,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-(3-phenylpropoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.47754 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.48482 307.5
[M+Na]+ 824.46676 310.3
[M-H]- 800.47026 303.5
[M+NH4]+ 819.51136 307.0
[M+K]+ 840.44070 290.3
[M+H-H2O]+ 784.47480 287.6
[M+HCOO]- 846.47574 307.4
[M+CH3COO]- 860.49139 308.3
[M+Na-2H]- 822.45221 331.8
[M]+ 801.47699 320.4
[M]- 801.47809 320.4
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.