CID 3079609

126145-79-7

Structural Information

Molecular Formula
C58H87N3O21
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)NCCO)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4C(=O)C=C6C5(CCC7(C6CC(CC7)(C)C(=O)NCCO)C)C)C)C)C(=O)NCCO)OC(=O)C)OC(=O)C
InChI
InChI=1S/C58H87N3O21/c1-29(65)74-39-41(75-30(2)66)46(80-40-42(76-31(3)67)45(77-32(4)68)50(78-33(5)69)81-44(40)49(72)60-22-25-63)51(82-43(39)48(71)59-21-24-62)79-38-14-15-56(10)37(53(38,6)7)13-16-58(12)47(56)36(70)27-34-35-28-55(9,52(73)61-23-26-64)18-17-54(35,8)19-20-57(34,58)11/h27,35,37-47,50-51,62-64H,13-26,28H2,1-12H3,(H,59,71)(H,60,72)(H,61,73)
InChIKey
GJDAXEDGJYHHBV-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-5-[4,5-diacetyloxy-6-(2-hydroxyethylcarbamoyl)-2-[[11-(2-hydroxyethylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxy-6-(2-hydroxyethylcarbamoyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1161.5833 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.5906 344.2
[M+Na]+ 1184.5725 341.5
[M-H]- 1160.5760 345.6
[M+NH4]+ 1179.6171 343.8
[M+K]+ 1200.5465 328.8
[M+H-H2O]+ 1144.5806 331.5
[M+HCOO]- 1206.5815 343.5
[M+CH3COO]- 1220.5972 344.8
[M+Na-2H]- 1182.5580 374.5
[M]+ 1161.5828 354.4
[M]- 1161.5838 354.4
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.