CID 170456149

[(7s,9e,11s,12r,13s,14r,15r,16s,17r,18r,22z)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,20,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.019,21.027,31]tetratriaconta-1(32),2,4,9,22,26(33),27,30-octaene-29,4'-piperidine]-13-yl] acetate

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C5=NC6(CCN(CC6)CC(C)C)N=C5C(=C4O)NC(=O)/C(=C\C7C(O7)[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)C)/C)O)C)C)OC
InChI
InChI=1S/C46H62N4O12/c1-20(2)19-50-15-13-46(14-16-50)48-33-30-31-38(54)26(8)42-32(30)43(56)45(10,62-42)59-17-12-28(58-11)22(4)40(60-27(9)51)24(6)36(52)23(5)37(53)25(7)41-29(61-41)18-21(3)44(57)47-35(39(31)55)34(33)49-46/h12,17-18,20,22-25,28-29,36-37,40-41,52-55H,13-16,19H2,1-11H3,(H,47,57)/b17-12+,21-18-/t22-,23+,24-,25-,28+,29?,36-,37-,40-,41?,45+/m1/s1
InChIKey
VHOFCKWGPLGJAH-VQPOSYAISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16S,17R,18R,22Z)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,20,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.019,21.027,31]tetratriaconta-1(32),2,4,9,22,26(33),27,30-octaene-29,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4364 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 267.0
[M+Na]+ 885.425618 275.0
[M-H]- 861.429124 262.4
[M+NH4]+ 880.470223 268.1
[M+K]+ 901.399558 260.8
[M+H-H2O]+ 845.433660 252.8
[M+HCOO]- 907.434601 269.3
[M+CH3COO]- 921.450251 271.8
[M+Na-2H]- 883.411066 266.7
[M]+ 862.43585142 278.6
[M]- 862.43694858 278.6
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.