CID 3079617

Brn 4241556

Structural Information

Molecular Formula
C70H87N3O18
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)NC2=CC=CC=C2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)NC9=CC=CC=C9)C)C)C)C)C(=O)NC1=CC=CC=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C70H87N3O18/c1-38(74)83-51-53(84-39(2)75)58(89-52-54(85-40(3)76)57(86-41(4)77)62(87-42(5)78)90-56(52)61(81)72-44-24-18-14-19-25-44)63(91-55(51)60(80)71-43-22-16-13-17-23-43)88-50-29-30-68(10)49(65(50,6)7)28-31-70(12)59(68)48(79)36-46-47-37-67(9,64(82)73-45-26-20-15-21-27-45)33-32-66(47,8)34-35-69(46,70)11/h13-27,36,47,49-59,62-63H,28-35,37H2,1-12H3,(H,71,80)(H,72,81)(H,73,82)
InChIKey
NAZSLSYJTGDMJA-UHFFFAOYSA-N
Compound name
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(phenylcarbamoyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(phenylcarbamoyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1257.5985 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1258.6058 369.9
[M+Na]+ 1280.5877 372.1
[M-H]- 1256.5912 374.4
[M+NH4]+ 1275.6323 372.0
[M+K]+ 1296.5617 355.9
[M+H-H2O]+ 1240.5958 353.3
[M+HCOO]- 1302.5967 371.0
[M+CH3COO]- 1316.6124 371.5
[M+Na-2H]- 1278.5732 398.2
[M]+ 1257.5980 395.2
[M]- 1257.5990 395.2
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.