CID 135511046

148235-93-2

Structural Information

Molecular Formula
C48H60N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(C)CCN(C)C)O3)/C
InChI
InChI=1S/C48H60N4O13/c1-22-14-13-15-23(2)47(60)50-38-42(58)34-33(37-45(38)64-32-21-29(20-30(54)36(32)49-37)52(11)18-17-51(9)10)35-44(27(6)41(34)57)65-48(8,46(35)59)62-19-16-31(61-12)24(3)43(63-28(7)53)26(5)40(56)25(4)39(22)55/h13-16,19-22,24-26,31,39-40,43,55-57,59H,17-18H2,1-12H3,(H,50,60)/b14-13+,19-16+,23-15-/t22-,24+,25+,26+,31-,39-,40+,43+,48-/m0/s1
InChIKey
LLQPLVMQJFOVKG-GZGNQKASSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethyl-methylamino]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.4157 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.42298 288.0
[M+Na]+ 923.40492 296.1
[M-H]- 899.40842 288.1
[M+NH4]+ 918.44952 291.2
[M+K]+ 939.37886 279.7
[M+H-H2O]+ 883.41296 272.2
[M+HCOO]- 945.41390 291.9
[M+CH3COO]- 959.42955 294.4
[M+Na-2H]- 921.39037 305.7
[M]+ 900.41515 316.0
[M]- 900.41625 316.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.