CID 135554511

Brn 5418481

Structural Information

Molecular Formula
C45H62N2O13
SMILES
CCCCC(CC)O/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/C45H62N2O13/c1-12-14-18-29(13-2)60-46-21-30-35-40(53)33-32(39(30)52)34-42(27(8)38(33)51)59-45(10,43(34)54)57-20-19-31(56-11)24(5)41(58-28(9)48)26(7)37(50)25(6)36(49)22(3)16-15-17-23(4)44(55)47-35/h15-17,19-22,24-26,29,31,36-37,41,49-53H,12-14,18H2,1-11H3,(H,47,55)/b16-15+,20-19+,23-17+,46-21+
InChIKey
OWWQBTJXNPPJKB-XZSVOOATSA-N
Compound name
[(9E,19E,21E)-26-[(E)-heptan-3-yloxyiminomethyl]-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

838.4252 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43248 285.0
[M+Na]+ 861.41442 290.4
[M+NH4]+ 856.45902 287.6
[M+K]+ 877.38836 294.0
[M-H]- 837.41792 284.8
[M+Na-2H]- 859.39987 291.0
[M]+ 838.42465 286.5
[M]- 838.42575 286.5
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.