CID 6476441

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

Structural Information

Molecular Formula
C50H62N4O13
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)C5=C2OC6=CC(=CC(=C6N5)O)N7CCN(CC7)CC=C)O)/C
InChI
InChI=1S/C50H62N4O13/c1-11-16-53-17-19-54(20-18-53)31-22-32(56)38-34(23-31)66-47-39(51-38)35-36-43(59)29(7)46-37(35)48(61)50(9,67-46)64-21-15-33(63-10)26(4)45(65-30(8)55)28(6)42(58)27(5)41(57)24(2)13-12-14-25(3)49(62)52-40(47)44(36)60/h11-15,21-24,26-28,33,41-42,45,51,56-60H,1,16-20H2,2-10H3,(H,52,62)/b13-12+,21-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1
InChIKey
CKKUECLAHSHVPS-VDPAUJFTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32,37-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-30-(4-prop-2-enylpiperazin-1-yl)-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25(37),26(35),28,30,32-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.43134 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.43862 282.9
[M+Na]+ 949.42056 289.3
[M-H]- 925.42406 276.3
[M+NH4]+ 944.46516 283.3
[M+K]+ 965.39450 272.9
[M+H-H2O]+ 909.42860 266.5
[M+HCOO]- 971.42954 284.2
[M+CH3COO]- 985.44519 286.9
[M+Na-2H]- 947.40601 291.6
[M]+ 926.43079 298.9
[M]- 926.43189 298.9
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.