CID 6478746

[(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 carbamate

Structural Information

Molecular Formula
C31H50N2O11
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)N
InChI
InChI=1S/C31H50N2O11/c1-8-24-21(15-41-31(32)40)11-16(2)9-10-22(35)17(3)12-20(14-34)29(18(4)23(36)13-25(37)43-24)44-30-28(39)26(33(6)7)27(38)19(5)42-30/h9-11,14,17-21,23-24,26-30,36,38-39H,8,12-13,15H2,1-7H3,(H2,32,40)/b10-9+,16-11+/t17-,18+,19-,20?,21-,23-,24-,26+,27-,28-,29-,30+/m1/s1
InChIKey
NJSPLQLSVFERDA-WXUMIQNHSA-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 carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.34143 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.34871 250.9
[M+Na]+ 649.33065 252.0
[M-H]- 625.33415 254.5
[M+NH4]+ 644.37525 245.7
[M+K]+ 665.30459 254.9
[M+H-H2O]+ 609.33869 247.0
[M+HCOO]- 671.33963 256.1
[M+CH3COO]- 685.35528 270.6
[M+Na-2H]- 647.31610 295.1
[M]+ 626.34088 280.4
[M]- 626.34198 280.4
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.