CID 5382552

4075-47-2

Structural Information

Molecular Formula
C44H60N2O12
SMILES
CC1CCN(CC1)CC2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)OC(C5=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N3)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N2O12/c1-21-14-17-46(18-15-21)20-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)58-44(9,42(33)53)56-19-16-30(55-10)24(4)40(57-28(8)47)26(6)36(49)25(5)35(48)22(2)12-11-13-23(3)43(54)45-34/h11-13,16,19,21-22,24-26,30,35-36,40,48-52H,14-15,17-18,20H2,1-10H3,(H,45,54)/b12-11+,19-16+,23-13+
InChIKey
KJJDTEBVOWHVKP-JYCOCBIHSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperidin-1-yl)methyl]-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

808.4146 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.42188 281.6
[M+Na]+ 831.40382 287.6
[M-H]- 807.40732 276.4
[M+NH4]+ 826.44842 281.8
[M+K]+ 847.37776 272.9
[M+H-H2O]+ 791.41186 266.7
[M+HCOO]- 853.41280 282.8
[M+CH3COO]- 867.42845 285.3
[M+Na-2H]- 829.38927 283.2
[M]+ 808.41405 292.0
[M]- 808.41515 292.0
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.