CID 3045806

Neogitostin, acetate

Structural Information

Molecular Formula
C60H84O28
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C60H84O28/c1-26-46(88-57-54(84-35(10)69)51(81-32(7)66)48(79-30(5)64)43(87-57)25-75-55-53(83-34(9)68)50(80-31(6)65)47(78-29(4)63)42(86-55)24-73-27(2)61)49(72-13)52(82-33(8)67)56(76-26)85-38-16-18-58(11)37(21-38)14-15-40-39(58)17-19-59(12)45(36-20-44(70)74-23-36)41(77-28(3)62)22-60(40,59)71/h20,26,37-43,45-57,71H,14-19,21-25H2,1-13H3
InChIKey
VJCAEOQJQDFNCL-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-[5-acetyloxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1252.5149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.5222 340.8
[M+Na]+ 1275.5041 337.2
[M-H]- 1251.5076 346.9
[M+NH4]+ 1270.5487 341.8
[M+K]+ 1291.4781 332.6
[M+H-H2O]+ 1235.5122 333.6
[M+HCOO]- 1297.5131 341.4
[M+CH3COO]- 1311.5288 342.7
[M+Na-2H]- 1273.4896 364.5
[M]+ 1252.5144 349.7
[M]- 1252.5154 349.7
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.