CID 6476439

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

Structural Information

Molecular Formula
C52H68N4O13
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)CCC(C)C)O)/C
InChI
InChI=1S/C52H68N4O13/c1-25(2)15-17-55-18-20-56(21-19-55)33-23-34(58)40-36(24-33)68-49-41(53-40)37-38-45(61)31(8)48-39(37)50(63)52(10,69-48)66-22-16-35(65-11)28(5)47(67-32(9)57)30(7)44(60)29(6)43(59)26(3)13-12-14-27(4)51(64)54-42(49)46(38)62/h12-14,16,22-26,28-30,35,43-44,47,53,58-62H,15,17-21H2,1-11H3,(H,54,64)/b13-12+,22-16+,27-14-/t26-,28+,29+,30+,35-,43-,44+,47+,52-/m0/s1
InChIKey
WUNBPKLJIYKANB-PMMTUQPOSA-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-30-[4-(3-methylbutyl)piperazin-1-yl]-6,23-dioxo-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

956.4783 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.48558 289.4
[M+Na]+ 979.46752 295.9
[M-H]- 955.47102 283.6
[M+NH4]+ 974.51212 290.0
[M+K]+ 995.44146 279.0
[M+H-H2O]+ 939.47556 272.6
[M+HCOO]- 1001.4765 290.7
[M+CH3COO]- 1015.4922 293.3
[M+Na-2H]- 977.45297 299.3
[M]+ 956.47775 307.4
[M]- 956.47885 307.4
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.