CID 135483841

Nsc173710

Structural Information

Molecular Formula
C50H61F3N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)O)/C=N/N5CCN(CC5)CC6=CC(=CC=C6)C(F)(F)F)/C
InChI
InChI=1S/C50H61F3N4O12/c1-25-12-10-13-26(2)48(65)55-39-34(23-54-57-19-17-56(18-20-57)24-32-14-11-15-33(22-32)50(51,52)53)43(62)36-37(44(39)63)42(61)30(6)46-38(36)47(64)49(8,69-46)67-21-16-35(66-9)27(3)45(68-31(7)58)29(5)41(60)28(4)40(25)59/h10-16,21-23,25,27-29,35,40-41,45,59-63H,17-20,24H2,1-9H3,(H,55,65)/b12-10+,21-16+,26-13-,54-23+/t25-,27+,28+,29+,35-,40-,41+,45+,49-/m0/s1
InChIKey
LOJPHPLAJQBYEU-VPCFFDGUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]iminomethyl]-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

966.4238 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.43108 302.9
[M+Na]+ 989.41302 310.0
[M-H]- 965.41652 297.9
[M+NH4]+ 984.45762 303.4
[M+K]+ 1005.3870 293.0
[M+H-H2O]+ 949.42106 286.4
[M+HCOO]- 1011.4220 303.9
[M+CH3COO]- 1025.4377 305.7
[M+Na-2H]- 987.39847 304.1
[M]+ 966.42325 317.2
[M]- 966.42435 317.2
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.