CID 170454154

[(7r,12r,13s,14s,15r,16r,17r,18s,19s,20e,22z)-2,16,18,33-tetrahydroxy-12-methoxy-3,7,13,15,17,19,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,10,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.09,11.027,31]tetratriaconta-1(32),2,4,20,22,26(33),27,30-octaene-29,4'-piperidine]-14-yl] acetate

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC5C(O5)[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C6=NC7(CCN(CC7)CC(C)C)N=C26)O)/C
InChI
InChI=1S/C46H62N4O12/c1-20(2)19-50-17-15-46(16-18-50)48-31-28-29-36(54)25(7)39-30(28)42(56)45(10,61-39)62-44-41(60-44)40(58-11)26(8)38(59-27(9)51)24(6)35(53)23(5)34(52)21(3)13-12-14-22(4)43(57)47-33(37(29)55)32(31)49-46/h12-14,20-21,23-24,26,34-35,38,40-41,44,52-55H,15-19H2,1-11H3,(H,47,57)/b13-12+,22-14-/t21-,23+,24+,26-,34-,35+,38-,40+,41?,44?,45+/m0/s1
InChIKey
WGMRQXSLIHHESU-AOGXBGBOSA-N
Compound name
[(7R,12R,13S,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,33-tetrahydroxy-12-methoxy-3,7,13,15,17,19,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,10,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.09,11.027,31]tetratriaconta-1(32),2,4,20,22,26(33),27,30-octaene-29,4'-piperidine]-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4364 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 259.4
[M+Na]+ 885.425618 268.1
[M-H]- 861.429124 255.3
[M+NH4]+ 880.470223 260.9
[M+K]+ 901.399558 252.9
[M+H-H2O]+ 845.433660 241.5
[M+HCOO]- 907.434601 262.2
[M+CH3COO]- 921.450251 265.4
[M+Na-2H]- 883.411066 266.4
[M]+ 862.43585142 273.5
[M]- 862.43694858 273.5
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.