CID 6476440

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

Structural Information

Molecular Formula
C51H66N4O13
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)C(C)(C)C)O)/C
InChI
InChI=1S/C51H66N4O13/c1-24-14-13-15-25(2)49(63)53-40-44(61)36-35(39-47(40)67-34-23-31(22-32(57)38(34)52-39)54-17-19-55(20-18-54)50(8,9)10)37-46(29(6)43(36)60)68-51(11,48(37)62)65-21-16-33(64-12)26(3)45(66-30(7)56)28(5)42(59)27(4)41(24)58/h13-16,21-24,26-28,33,41-42,45,52,57-61H,17-20H2,1-12H3,(H,53,63)/b14-13+,21-16+,25-15-/t24-,26+,27+,28+,33-,41-,42+,45+,51-/m0/s1
InChIKey
ZHCFUZZXEQKAEV-BDSYRQRVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-tert-butylpiperazin-1-yl)-2,15,17,32,37-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

942.46265 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 288.0
[M+Na]+ 965.45187 295.2
[M-H]- 941.45537 282.1
[M+NH4]+ 960.49647 288.7
[M+K]+ 981.42581 277.6
[M+H-H2O]+ 925.45991 271.3
[M+HCOO]- 987.46085 289.5
[M+CH3COO]- 1001.4765 292.1
[M+Na-2H]- 963.43732 296.8
[M]+ 942.46210 304.4
[M]- 942.46320 304.4
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.