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 273.7
[M+Na]+ 819.36745 279.6
[M-H]- 795.37095 269.8
[M+NH4]+ 814.41205 274.5
[M+K]+ 835.34139 266.0
[M+H-H2O]+ 779.37549 259.8
[M+HCOO]- 841.37643 275.6
[M+CH3COO]- 855.39208 278.2
[M+Na-2H]- 817.35290 278.4
[M]+ 796.37768 284.9
[M]- 796.37878 284.9
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.