CID 137630969

Chembl3544548

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)N=C25)O)/CO
InChI
InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)38(54)25(5)37(53)23(3)12-11-13-29(21-51)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22-26,30,37-38,41,51,53-56H,15-18,20-21H2,1-10H3,(H,47,58)/b12-11+,19-14+,29-13-/t23-,24+,25+,26+,30-,37-,38+,41+,45-/m0/s1
InChIKey
XUFKARINQNQEDH-HKTQRCPOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 282.0
[M+Na]+ 885.42562 285.2
[M+NH4]+ 880.47022 283.7
[M+K]+ 901.39956 288.8
[M-H]- 861.42912 279.1
[M+Na-2H]- 883.41107 289.6
[M]+ 862.43585 282.4
[M]- 862.43695 282.4
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.