CID 170455131

[(7s,9e,11s,13s,14r,15r,16r,17s,18s,19e,21z)-2,12,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-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([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)(C)O)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)/C
InChI
InChI=1S/C46H62N4O12/c1-22(2)21-50-18-16-46(17-19-50)48-33-30-31-38(54)26(6)40-32(30)41(56)45(10,62-40)60-20-15-29(59-11)44(9,58)42(61-28(8)51)27(7)37(53)25(5)36(52)23(3)13-12-14-24(4)43(57)47-35(39(31)55)34(33)49-46/h12-15,20,22-23,25,27,29,36-37,42,52-55,58H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,27+,29-,36-,37+,42-,44?,45-/m0/s1
InChIKey
OKKJNMPJSPCDFC-JYWRZTTMSA-N
Compound name
[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,12,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 271.3
[M+Na]+ 885.425618 279.2
[M-H]- 861.429124 267.3
[M+NH4]+ 880.470223 272.4
[M+K]+ 901.399558 261.6
[M+H-H2O]+ 845.433660 251.9
[M+HCOO]- 907.434601 273.4
[M+CH3COO]- 921.450251 276.4
[M+Na-2H]- 883.411066 276.0
[M]+ 862.43585142 286.3
[M]- 862.43694858 286.3
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.