CID 6476435

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

Structural Information

Molecular Formula
C51H66N4O13
SMILES
CCCCN1CCN(CC1)C2=CC(=C3C(=C2)OC4=C(N3)C5=C6C(=C(C7=C5C(=O)[C@](O7)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC4=C6O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)O
InChI
InChI=1S/C51H66N4O13/c1-11-12-17-54-18-20-55(21-19-54)32-23-33(57)39-35(24-32)67-48-40(52-39)36-37-44(60)30(7)47-38(36)49(62)51(9,68-47)65-22-16-34(64-10)27(4)46(66-31(8)56)29(6)43(59)28(5)42(58)25(2)14-13-15-26(3)50(63)53-41(48)45(37)61/h13-16,22-25,27-29,34,42-43,46,52,57-61H,11-12,17-21H2,1-10H3,(H,53,63)/b14-13+,22-16+,26-15-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
WDHOVXDNTCNTKX-ZPMVDLLNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-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

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 286.0
[M+Na]+ 965.45187 292.7
[M-H]- 941.45537 279.5
[M+NH4]+ 960.49647 286.4
[M+K]+ 981.42581 275.9
[M+H-H2O]+ 925.45991 269.5
[M+HCOO]- 987.46085 287.2
[M+CH3COO]- 1001.4765 289.9
[M+Na-2H]- 963.43732 295.3
[M]+ 942.46210 302.1
[M]- 942.46320 302.1
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.