CID 170455643

[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,22,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.021,23.027,31]tetratriaconta-1(32),2,4,9,19,26(33),27,30-octaene-29,4'-piperidine]-13-yl] acetate

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@H]1/C=C/C2C(O2)(C(=O)NC3=C(C4=C(C5=C(C(=C4O)C)O[C@@](C5=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)C6=NC7(CCN(CC7)CC(C)C)N=C36)O)C
InChI
InChI=1S/C46H62N4O12/c1-21(2)20-50-17-15-46(16-18-50)48-33-30-31-38(54)26(7)41-32(30)42(56)45(10,62-41)59-19-14-28(58-11)23(4)40(60-27(8)51)25(6)37(53)24(5)36(52)22(3)12-13-29-44(9,61-29)43(57)47-35(39(31)55)34(33)49-46/h12-14,19,21-25,28-29,36-37,40,52-55H,15-18,20H2,1-11H3,(H,47,57)/b13-12+,19-14+/t22-,23+,24+,25+,28-,29?,36-,37+,40+,44?,45-/m0/s1
InChIKey
AIDHBTWUPHJULQ-YMGSCBSSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-1'-(2-methylpropyl)-6,24-dioxospiro[8,22,34-trioxa-25,28,30-triazahexacyclo[24.6.1.14,7.05,32.021,23.027,31]tetratriaconta-1(32),2,4,9,19,26(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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 257.2
[M+Na]+ 885.425618 265.9
[M-H]- 861.429124 253.3
[M+NH4]+ 880.470223 258.6
[M+K]+ 901.399558 249.6
[M+H-H2O]+ 845.433660 238.9
[M+HCOO]- 907.434601 260.0
[M+CH3COO]- 921.450251 263.2
[M+Na-2H]- 883.411066 264.1
[M]+ 862.43585142 270.9
[M]- 862.43694858 270.9
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.