CID 135554503

Brn 5418758

Structural Information

Molecular Formula
C44H60N2O15
SMILES
CCOCCOCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N2O15/c1-11-56-17-18-57-19-20-59-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)61-44(9,42(33)53)58-16-15-30(55-10)24(4)40(60-28(8)47)26(6)36(49)25(5)35(48)22(2)13-12-14-23(3)43(54)46-34/h12-16,21-22,24-26,30,35-36,40,48-52H,11,17-20H2,1-10H3,(H,46,54)/b13-12+,16-15+,23-14+,45-21+
InChIKey
MSZNOPNEFRZJDA-MPZSISIASA-N
Compound name
[(9E,19E,21E)-26-[(E)-2-(2-ethoxyethoxy)ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.39935 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.40663 287.4
[M+Na]+ 879.38857 292.9
[M+NH4]+ 874.43317 290.0
[M+K]+ 895.36251 296.5
[M-H]- 855.39207 287.2
[M+Na-2H]- 877.37402 293.3
[M]+ 856.39880 288.9
[M]- 856.39990 288.9
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.