CID 135459773

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-[(e)-quinolin-1-ium-1-ylmethylenehydrazono]methyl][?]yl] acetate

Structural Information

Molecular Formula
C48H55N4O12
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/N=C/[N+]5=CC=CC6=CC=CC=C65)/C
InChI
InChI=1S/C48H54N4O12/c1-24-14-12-15-25(2)47(60)51-38-32(22-49-50-23-52-20-13-17-31-16-10-11-18-33(31)52)42(57)35-36(43(38)58)41(56)29(6)45-37(35)46(59)48(8,64-45)62-21-19-34(61-9)26(3)44(63-30(7)53)28(5)40(55)27(4)39(24)54/h10-24,26-28,34,39-40,44,54-55H,1-9H3,(H3-,49,51,56,57,58,59,60)/p+1/b14-12+,21-19+,25-15-,50-23+/t24-,26+,27+,28+,34-,39-,40+,44+,48-/m0/s1
InChIKey
SPHSWQLBFYWGFG-ZAKRPIFFSA-O
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)-[(E)-quinolin-1-ium-1-ylmethylidenehydrazinylidene]methyl]-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

879.38165 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.38893 281.5
[M+Na]+ 902.37087 290.6
[M-H]- 878.37437 278.2
[M+NH4]+ 897.41547 284.2
[M+K]+ 918.34481 275.8
[M+H-H2O]+ 862.37891 268.1
[M+HCOO]- 924.37985 285.0
[M+CH3COO]- 938.39550 287.3
[M+Na-2H]- 900.35632 287.6
[M]+ 879.38110 308.9
[M]- 879.38220 308.9
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.