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 284.5
[M+Na]+ 889.42056 289.7
[M-H]- 865.42406 277.8
[M+NH4]+ 884.46516 284.1
[M+K]+ 905.39450 274.7
[M+H-H2O]+ 849.42860 269.2
[M+HCOO]- 911.42954 285.0
[M+CH3COO]- 925.44519 287.3
[M+Na-2H]- 887.40601 285.4
[M]+ 866.43079 294.4
[M]- 866.43189 294.4
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.