CID 6479044

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

Structural Information

Molecular Formula
C49H63N3O12
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=CC(=C6)C)O)O)/C
InChI
InChI=1S/C49H63N3O12/c1-25-13-11-16-33(23-25)24-51-18-20-52(21-19-51)39-38-43(57)36-35(44(39)58)37-46(31(7)42(36)56)64-49(9,47(37)59)62-22-17-34(61-10)28(4)45(63-32(8)53)30(6)41(55)29(5)40(54)26(2)14-12-15-27(3)48(60)50-38/h11-17,22-23,26,28-30,34,40-41,45,54-58H,18-21,24H2,1-10H3,(H,50,60)/b14-12+,22-17+,27-15-/t26-,28+,29+,30+,34-,40-,41+,45+,49-/m0/s1
InChIKey
YVQBCEJSEVAZPO-UXQFPUNTSA-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-[(3-methylphenyl)methyl]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

885.44116 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.44844 288.4
[M+Na]+ 908.43038 295.5
[M-H]- 884.43388 283.1
[M+NH4]+ 903.47498 288.9
[M+K]+ 924.40432 279.0
[M+H-H2O]+ 868.43842 272.6
[M+HCOO]- 930.43936 289.7
[M+CH3COO]- 944.45501 291.9
[M+Na-2H]- 906.41583 288.9
[M]+ 885.44061 302.0
[M]- 885.44171 302.0
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.