CID 135488186

148235-95-4

Structural Information

Molecular Formula
C49H61N3O15
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(CCOC)CCOC)O3)/C
InChI
InChI=1S/C49H61N3O15/c1-23-13-12-14-24(2)48(60)51-39-43(58)35-34(38-46(39)66-33-22-30(21-31(54)37(33)50-38)52(16-19-61-9)17-20-62-10)36-45(28(6)42(35)57)67-49(8,47(36)59)64-18-15-32(63-11)25(3)44(65-29(7)53)27(5)41(56)26(4)40(23)55/h12-15,18,21-23,25-27,32,40-41,44,55-57,59H,16-17,19-20H2,1-11H3,(H,51,60)/b13-12+,18-15+,24-14-/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1
InChIKey
IHIYRIKFOCIDQS-DPLNVJFLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[bis(2-methoxyethyl)amino]-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

931.4103 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.41758 288.4
[M+Na]+ 954.39952 296.5
[M-H]- 930.40302 287.7
[M+NH4]+ 949.44412 291.1
[M+K]+ 970.37346 279.4
[M+H-H2O]+ 914.40756 273.2
[M+HCOO]- 976.40850 291.8
[M+CH3COO]- 990.42415 294.4
[M+Na-2H]- 952.38497 303.4
[M]+ 931.40975 311.7
[M]- 931.41085 311.7
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.