CID 6476438

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

Structural Information

Molecular Formula
C51H66N4O13
SMILES
CCC(C)N1CCN(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/c1-12-26(4)54-17-19-55(20-18-54)32-22-33(57)39-35(23-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-21-16-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)24(2)14-13-15-25(3)50(63)53-41(48)45(37)61/h13-16,21-24,26-29,34,42-43,46,52,57-61H,12,17-20H2,1-11H3,(H,53,63)/b14-13+,21-16+,25-15-/t24-,26?,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
GYQOZFCSDUYZIW-RZHLIOQJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-butan-2-ylpiperazin-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

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 286.6
[M+Na]+ 965.45187 293.1
[M-H]- 941.45537 280.9
[M+NH4]+ 960.49647 287.3
[M+K]+ 981.42581 276.2
[M+H-H2O]+ 925.45991 269.8
[M+HCOO]- 987.46085 288.0
[M+CH3COO]- 1001.4765 290.7
[M+Na-2H]- 963.43732 296.7
[M]+ 942.46210 304.6
[M]- 942.46320 304.6
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.