CID 170456276

[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,32-tetrahydroxy-1'-(2-hydroxy-2-methylpropyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-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)(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)C5=NC6(CCN(CC6)CC(C)(C)O)N=C25)O)/C
InChI
InChI=1S/C46H62N4O12/c1-22-13-12-14-23(2)43(57)47-35-34-33(48-46(49-34)16-18-50(19-17-46)21-44(8,9)58)30-31(39(35)55)38(54)27(6)41-32(30)42(56)45(10,62-41)60-20-15-29(59-11)24(3)40(61-28(7)51)26(5)37(53)25(4)36(22)52/h12-15,20,22,24-26,29,36-37,40,52-55,58H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,23-14-/t22-,24+,25+,26+,29-,36-,37+,40+,45-/m0/s1
InChIKey
WJPPHKDYZNSCFP-MPJCJAJLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-1'-(2-hydroxy-2-methylpropyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4364 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 276.1
[M+Na]+ 885.425618 284.3
[M-H]- 861.429124 271.4
[M+NH4]+ 880.470223 277.0
[M+K]+ 901.399558 267.4
[M+H-H2O]+ 845.433660 256.4
[M+HCOO]- 907.434601 277.9
[M+CH3COO]- 921.450251 280.9
[M+Na-2H]- 883.411066 279.1
[M]+ 862.43585142 289.2
[M]- 862.43694858 289.2
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.