CID 6443293

Cgs 24565

Structural Information

Molecular Formula
C57H77N3O12
SMILES
CC1/C=C/C=C(\C2=NC3=C(O2)C4=C(C(=C5C(=C4C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)OC)C(C(O5)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)OC(=O)C(C)(C)C)/C
InChI
InChI=1S/C57H77N3O12/c1-29-26-32(4)39(33(5)27-29)28-59-21-23-60(24-22-59)45-44-51-42-41(52(45)67-16)43-50(37(9)49(42)71-55(65)56(11,12)13)72-57(14,53(43)64)68-25-20-40(66-15)34(6)48(69-38(10)61)36(8)47(63)35(7)46(62)30(2)18-17-19-31(3)54(58-44)70-51/h17-20,25-27,30,34-36,40,46-48,53,62-64H,21-24,28H2,1-16H3/b18-17+,25-20+,31-19-
InChIKey
CGBMSJVNJLFYAU-DEQLRLSPSA-N
Compound name
[(12Z,14E,24E)-21-acetyloxy-17,19,28-trihydroxy-6,23-dimethoxy-2,12,16,18,20,22,27-heptamethyl-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-10,26,30-trioxa-31-azapentacyclo[25.2.1.18,11.04,9.05,29]hentriaconta-1,3,5(29),6,8,11(31),12,14,24-nonaen-3-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

995.5507 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.55798 296.5
[M+Na]+ 1018.5399 306.7
[M-H]- 994.54342 296.5
[M+NH4]+ 1013.5845 299.8
[M+K]+ 1034.5139 288.9
[M+H-H2O]+ 978.54796 280.0
[M+HCOO]- 1040.5489 300.2
[M+CH3COO]- 1054.5646 302.6
[M+Na-2H]- 1016.5254 307.1
[M]+ 995.55015 319.9
[M]- 995.55125 319.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.