CID 135554513

Brn 5418570

Structural Information

Molecular Formula
C44H60N2O14
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=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)O)/C=N/OCCCCCCO)\C
InChI
InChI=1S/C44H60N2O14/c1-22-15-14-16-23(2)43(55)46-34-29(21-45-58-19-13-11-10-12-18-47)38(52)31-32(39(34)53)37(51)27(6)41-33(31)42(54)44(8,60-41)57-20-17-30(56-9)24(3)40(59-28(7)48)26(5)36(50)25(4)35(22)49/h14-17,20-22,24-26,30,35-36,40,47,49-53H,10-13,18-19H2,1-9H3,(H,46,55)/b15-14+,20-17+,23-16+,45-21+
InChIKey
KYXQOUOUNDVROT-HFSUOGTHSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(E)-6-hydroxyhexoxyiminomethyl]-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

840.4045 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.41178 284.9
[M+Na]+ 863.39372 290.3
[M+NH4]+ 858.43832 287.4
[M+K]+ 879.36766 293.9
[M-H]- 839.39722 284.6
[M+Na-2H]- 861.37917 290.6
[M]+ 840.40395 286.3
[M]- 840.40505 286.3
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.