CID 168324634

Tafa-93

Structural Information

Molecular Formula
C55H86N2O14
SMILES
CC1CCC2CC(C(=CC=C/C=C/C(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)[C@]1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)OC(=O)CN(C)C)OC)C)C)C)OC
InChI
InChI=1S/C55H86N2O14/c1-33-18-14-13-15-19-34(2)45(66-10)30-41-23-21-39(7)55(65,71-41)52(62)53(63)57-25-17-16-20-42(57)54(64)69-46(36(4)28-40-22-24-43(58)47(29-40)67-11)31-44(59)35(3)27-38(6)50(70-48(60)32-56(8)9)51(68-12)49(61)37(5)26-33/h13-15,18-19,27,33,35-37,39-43,45-47,50-51,58,65H,16-17,20-26,28-32H2,1-12H3/b15-13?,18-14+,34-19?,38-27?/t33?,35?,36?,37?,39?,40?,41?,42?,43?,45?,46?,47?,50?,51?,55-/m0/s1
InChIKey
BMSZQAQYJNQVLE-ZUZGXASWSA-N
Compound name
[(1S,24E)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 2-(dimethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

998.6079 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.61518 325.0
[M+Na]+ 1021.5971 328.4
[M-H]- 997.60062 322.1
[M+NH4]+ 1016.6417 324.3
[M+K]+ 1037.5711 305.9
[M+H-H2O]+ 981.60516 298.7
[M+HCOO]- 1043.6061 324.4
[M+CH3COO]- 1057.6218 326.3
[M+Na-2H]- 1019.5826 345.8
[M]+ 998.60735 337.3
[M]- 998.60845 337.3
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.