CID 6444788

17863-72-8

Structural Information

Molecular Formula
C44H59N3O14
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(C)N5CCOCC5)\C
InChI
InChI=1S/C44H59N3O14/c1-22-12-11-13-23(2)43(55)45-29-20-31(58-21-32(49)46(9)47-15-18-57-19-16-47)33-34(39(29)53)38(52)27(6)41-35(33)42(54)44(8,61-41)59-17-14-30(56-10)24(3)40(60-28(7)48)26(5)37(51)25(4)36(22)50/h11-14,17,20,22,24-26,30,36-37,40,50-53H,15-16,18-19,21H2,1-10H3,(H,45,55)/b12-11+,17-14+,23-13+
InChIKey
KVZBIZXKBYFSRM-NQIJCCSXSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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

853.3997 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.40698 271.8
[M+Na]+ 876.38892 276.0
[M-H]- 852.39242 267.4
[M+NH4]+ 871.43352 272.1
[M+K]+ 892.36286 263.1
[M+H-H2O]+ 836.39696 258.0
[M+HCOO]- 898.39790 273.3
[M+CH3COO]- 912.41355 275.9
[M+Na-2H]- 874.37437 277.1
[M]+ 853.39915 285.2
[M]- 853.40025 285.2
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.