CID 6478756

[(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-benzylcarbamate

Structural Information

Molecular Formula
C38H56N2O11
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)NCC3=CC=CC=C3
InChI
InChI=1S/C38H56N2O11/c1-8-31-28(21-48-38(47)39-19-26-12-10-9-11-13-26)16-22(2)14-15-29(42)23(3)17-27(20-41)36(24(4)30(43)18-32(44)50-31)51-37-35(46)33(40(6)7)34(45)25(5)49-37/h9-16,20,23-25,27-28,30-31,33-37,43,45-46H,8,17-19,21H2,1-7H3,(H,39,47)/b15-14+,22-16+/t23-,24+,25-,27?,28-,30-,31-,33+,34-,35-,36-,37+/m1/s1
InChIKey
WQBJSHCXMAHBKC-ZPSCLCEFSA-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-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.3884 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.39568 291.3
[M+Na]+ 739.37762 295.9
[M-H]- 715.38112 288.7
[M+NH4]+ 734.42222 291.9
[M+K]+ 755.35156 279.7
[M+H-H2O]+ 699.38566 269.5
[M+HCOO]- 761.38660 292.6
[M+CH3COO]- 775.40225 286.2
[M+Na-2H]- 737.36307 315.3
[M]+ 716.38785 305.3
[M]- 716.38895 305.3
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.