CID 135483866

Nsc177373

Structural Information

Molecular Formula
C48H69N3O12
SMILES
CCCCCN(CCCCC)/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C48H69N3O12/c1-12-14-16-22-51(23-17-15-13-2)49-25-33-38-43(57)36-35(42(33)56)37-45(31(8)41(36)55)63-48(10,46(37)58)61-24-21-34(60-11)28(5)44(62-32(9)52)30(7)40(54)29(6)39(53)26(3)19-18-20-27(4)47(59)50-38/h18-21,24-26,28-30,34,39-40,44,53-57H,12-17,22-23H2,1-11H3,(H,50,59)/b19-18+,24-21+,27-20-,49-25+/t26-,28+,29+,30+,34-,39-,40+,44+,48-/m0/s1
InChIKey
YPIXWGTXYZKZJY-SIVDSDRNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dipentylhydrazinylidene)methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

879.4881 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.49538 285.9
[M+Na]+ 902.47732 291.7
[M-H]- 878.48082 282.6
[M+NH4]+ 897.52192 286.9
[M+K]+ 918.45126 278.0
[M+H-H2O]+ 862.48536 271.4
[M+HCOO]- 924.48630 287.7
[M+CH3COO]- 938.50195 290.0
[M+Na-2H]- 900.46277 293.5
[M]+ 879.48755 300.6
[M]- 879.48865 300.6
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.