CID 135554530

Nci 143-479

Structural Information

Molecular Formula
C45H61N3O13
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/OCCN5CCCCC5)\C
InChI
InChI=1S/C45H61N3O13/c1-23-14-13-15-24(2)44(56)47-35-30(22-46-59-21-19-48-17-11-10-12-18-48)39(53)32-33(40(35)54)38(52)28(6)42-34(32)43(55)45(8,61-42)58-20-16-31(57-9)25(3)41(60-29(7)49)27(5)37(51)26(4)36(23)50/h13-16,20,22-23,25-27,31,36-37,41,50-54H,10-12,17-19,21H2,1-9H3,(H,47,56)/b14-13+,20-16+,24-15+,46-22+
InChIKey
RTUMPOVQPVRSSH-JCDKLJTFSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-2-piperidin-1-ylethoxyiminomethyl]-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

851.4204 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.42768 283.8
[M+Na]+ 874.40962 289.1
[M-H]- 850.41312 278.3
[M+NH4]+ 869.45422 283.8
[M+K]+ 890.38356 275.3
[M+H-H2O]+ 834.41766 268.5
[M+HCOO]- 896.41860 284.7
[M+CH3COO]- 910.43425 287.1
[M+Na-2H]- 872.39507 286.4
[M]+ 851.41985 294.3
[M]- 851.42095 294.3
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.