CID 9579303

4-[[(e)-[(1r,2r,3r,6r,8r,9r,10r,16s,17e,18r)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide

Structural Information

Molecular Formula
C42H64N4O12
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/OCC4=CC=C(C=C4)C(=O)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H64N4O12/c1-12-32-42(9,52)37-24(4)33(44-27(7)47)22(2)18-41(8,54-21-30(20-53-37)45-55-19-28-13-15-29(16-14-28)38(43)50)36(25(5)34(48)26(6)39(51)57-32)58-40-35(49)31(46(10)11)17-23(3)56-40/h13-16,22-26,31-32,35-37,40,49,52H,12,17-21H2,1-11H3,(H2,43,50)/b44-33?,45-30+/t22-,23-,24+,25+,26-,31+,32-,35-,36-,37-,40+,41-,42-/m1/s1
InChIKey
BTDVMBBQVFTMLQ-KWVUWPPQSA-N
Compound name
4-[[(E)-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.4521 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.45938 308.5
[M+Na]+ 839.44132 310.5
[M-H]- 815.44482 305.2
[M+NH4]+ 834.48592 308.2
[M+K]+ 855.41526 291.9
[M+H-H2O]+ 799.44936 288.7
[M+HCOO]- 861.45030 308.5
[M+CH3COO]- 875.46595 310.7
[M+Na-2H]- 837.42677 335.4
[M]+ 816.45155 324.1
[M]- 816.45265 324.1
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.