CID 135554497

Af 010

Structural Information

Molecular Formula
C42H56N2O13
SMILES
CCCCO/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/C42H56N2O13/c1-11-12-17-55-43-19-27-32-37(50)30-29(36(27)49)31-39(25(7)35(30)48)57-42(9,40(31)51)54-18-16-28(53-10)22(4)38(56-26(8)45)24(6)34(47)23(5)33(46)20(2)14-13-15-21(3)41(52)44-32/h13-16,18-20,22-24,28,33-34,38,46-50H,11-12,17H2,1-10H3,(H,44,52)/b14-13+,18-16+,21-15+,43-19+
InChIKey
BKQDJLRPMDDFGL-MLJQRXCLSA-N
Compound name
[(9E,19E,21E)-26-[(E)-butoxyiminomethyl]-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

796.37823 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.38551 277.8
[M+Na]+ 819.36745 283.2
[M+NH4]+ 814.41205 280.3
[M+K]+ 835.34139 287.1
[M-H]- 795.37095 277.4
[M+Na-2H]- 817.35290 283.5
[M]+ 796.37768 279.1
[M]- 796.37878 279.1
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.