CID 6479048

[pentahydroxy-methoxy-heptamethyl-[4-(1-naphthylmethyl)piperazin-1-yl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C52H63N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(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]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC6=CC=CC7=CC=CC=C76)O)O)/C
InChI
InChI=1S/C52H63N3O12/c1-27-14-12-15-28(2)51(63)53-41-42(55-23-21-54(22-24-55)26-35-18-13-17-34-16-10-11-19-36(34)35)47(61)38-39(46(41)60)45(59)32(6)49-40(38)50(62)52(8,67-49)65-25-20-37(64-9)29(3)48(66-33(7)56)31(5)44(58)30(4)43(27)57/h10-20,25,27,29-31,37,43-44,48,57-61H,21-24,26H2,1-9H3,(H,53,63)/b14-12+,25-20+,28-15-/t27-,29+,30+,31+,37-,43-,44+,48+,52-/m0/s1
InChIKey
CUQGRBXNISGZCS-KCJGJOOLSA-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-26-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.44116 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.44844 291.8
[M+Na]+ 944.43038 299.9
[M-H]- 920.43388 287.6
[M+NH4]+ 939.47498 293.0
[M+K]+ 960.40432 283.7
[M+H-H2O]+ 904.43842 276.7
[M+HCOO]- 966.43936 293.8
[M+CH3COO]- 980.45501 295.8
[M+Na-2H]- 942.41583 292.2
[M]+ 921.44061 308.4
[M]- 921.44171 308.4
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.