CID 6479046

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

Structural Information

Molecular Formula
C51H67N3O12
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=C(C=C6)C(C)C)O)O)/C
InChI
InChI=1S/C51H67N3O12/c1-26(2)35-17-15-34(16-18-35)25-53-20-22-54(23-21-53)41-40-45(59)38-37(46(41)60)39-48(32(8)44(38)58)66-51(10,49(39)61)64-24-19-36(63-11)29(5)47(65-33(9)55)31(7)43(57)30(6)42(56)27(3)13-12-14-28(4)50(62)52-40/h12-19,24,26-27,29-31,36,42-43,47,56-60H,20-23,25H2,1-11H3,(H,52,62)/b13-12+,24-19+,28-14-/t27-,29+,30+,31+,36-,42-,43+,47+,51-/m0/s1
InChIKey
DCGZHQAHOXXJAB-CTBSLCMOSA-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-6,23-dioxo-26-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-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

913.4725 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.47978 291.9
[M+Na]+ 936.46172 299.0
[M-H]- 912.46522 287.3
[M+NH4]+ 931.50632 292.6
[M+K]+ 952.43566 282.2
[M+H-H2O]+ 896.46976 275.9
[M+HCOO]- 958.47070 293.4
[M+CH3COO]- 972.48635 295.5
[M+Na-2H]- 934.44717 293.3
[M]+ 913.47195 307.2
[M]- 913.47305 307.2
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.