CID 170454960

[(8s,10e,12s,13r,14s,15r,16r,17r,18s,19s,20e,22z)-2,16,18,33-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23-heptamethyl-1'-(2-methylpropyl)-7,24-dioxospiro[6,9,34-trioxa-25,28,30-triazapentacyclo[24.6.1.14,8.05,32.027,31]tetratriaconta-1(32),2,4,10,20,22,26(33),27,30-nonaene-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@@](C(=O)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)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)48-33-31-32-38(54)28(8)41-42(31)61-44(57)45(10,62-41)59-20-15-30(58-11)25(5)40(60-29(9)51)27(7)37(53)26(6)36(52)23(3)13-12-14-24(4)43(56)47-35(39(32)55)34(33)49-46/h12-15,20,22-23,25-27,30,36-37,40,52-55H,16-19,21H2,1-11H3,(H,47,56)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,36-,37+,40+,45-/m0/s1
InChIKey
PURMAIWOMNKPGA-OZJBOXINSA-N
Compound name
[(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,33-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23-heptamethyl-1'-(2-methylpropyl)-7,24-dioxospiro[6,9,34-trioxa-25,28,30-triazapentacyclo[24.6.1.14,8.05,32.027,31]tetratriaconta-1(32),2,4,10,20,22,26(33),27,30-nonaene-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 276.4
[M+Na]+ 885.425618 282.0
[M-H]- 861.429124 270.1
[M+NH4]+ 880.470223 276.4
[M+K]+ 901.399558 266.2
[M+H-H2O]+ 845.433660 263.5
[M+HCOO]- 907.434601 277.5
[M+CH3COO]- 921.450251 279.9
[M+Na-2H]- 883.411066 275.8
[M]+ 862.43585142 288.9
[M]- 862.43694858 288.9
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.