CID 6478748

[(2r,3r,4e,6e,9r,12r,13s,14r)-12-[(2r,3r,4s,5s,6r)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl n-phenylcarbamate

Structural Information

Molecular Formula
C37H54N2O11
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)COC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C37H54N2O11/c1-8-30-26(20-47-37(46)38-27-12-10-9-11-13-27)16-21(2)14-15-28(41)22(3)17-25(19-40)35(23(4)29(42)18-31(43)49-30)50-36-34(45)32(39(6)7)33(44)24(5)48-36/h9-16,19,22-26,29-30,32-36,42,44-45H,8,17-18,20H2,1-7H3,(H,38,46)/b15-14+,21-16+/t22-,23+,24-,25?,26-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKey
FESQCBBPZSGRLV-TVLQODCUSA-N
Compound name
[(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.37274 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38002 288.7
[M+Na]+ 725.36196 293.3
[M-H]- 701.36546 286.0
[M+NH4]+ 720.40656 289.3
[M+K]+ 741.33590 277.2
[M+H-H2O]+ 685.37000 262.6
[M+HCOO]- 747.37094 290.0
[M+CH3COO]- 761.38659 283.5
[M+Na-2H]- 723.34741 312.5
[M]+ 702.37219 302.7
[M]- 702.37329 302.7
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.