CID 135511295

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-[4-(1-piperidyl)-1-piperidyl]iminomethyl][?]yl] acetate

Structural Information

Molecular Formula
C48H66N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCC(CC5)N6CCCCC6)/C
InChI
InChI=1S/C48H66N4O12/c1-25-14-13-15-26(2)47(60)50-38-33(24-49-52-21-16-32(17-22-52)51-19-11-10-12-20-51)42(57)35-36(43(38)58)41(56)30(6)45-37(35)46(59)48(8,64-45)62-23-18-34(61-9)27(3)44(63-31(7)53)29(5)40(55)28(4)39(25)54/h13-15,18,23-25,27-29,32,34,39-40,44,54-58H,10-12,16-17,19-22H2,1-9H3,(H,50,60)/b14-13+,23-18+,26-15-,49-24+/t25-,27+,28+,29+,34-,39-,40+,44+,48-/m0/s1
InChIKey
WIPNAKPBGHAGAX-HNYFVWHSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(4-piperidin-1-ylpiperidin-1-yl)iminomethyl]-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

890.4677 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.47498 292.4
[M+Na]+ 913.45692 297.5
[M-H]- 889.46042 285.7
[M+NH4]+ 908.50152 292.0
[M+K]+ 929.43086 283.2
[M+H-H2O]+ 873.46496 276.0
[M+HCOO]- 935.46590 292.7
[M+CH3COO]- 949.48155 294.8
[M+Na-2H]- 911.44237 293.6
[M]+ 890.46715 303.2
[M]- 890.46825 303.2
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.