CID 135554520

Brn 5418867

Structural Information

Molecular Formula
C45H62N4O13
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/OCCN5CCN(CC5)C)\C
InChI
InChI=1S/C45H62N4O13/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-60-21-19-49-17-15-48(9)16-18-49)39(54)32-33(40(35)55)38(53)28(6)42-34(32)43(56)45(8,62-42)59-20-14-31(58-10)25(3)41(61-29(7)50)27(5)37(52)26(4)36(23)51/h11-14,20,22-23,25-27,31,36-37,41,51-55H,15-19,21H2,1-10H3,(H,47,57)/b12-11+,20-14+,24-13+,46-22+
InChIKey
COUSDJADPBQTGW-DGESRPHMSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-2-(4-methylpiperazin-1-yl)ethoxyiminomethyl]-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

866.43134 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43862 287.7
[M+Na]+ 889.42056 293.4
[M+NH4]+ 884.46516 290.5
[M+K]+ 905.39450 297.7
[M-H]- 865.42406 287.8
[M+Na-2H]- 887.40601 293.4
[M]+ 866.43079 289.4
[M]- 866.43189 289.4
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.