CID 3079604

Brn 4289619

Structural Information

Molecular Formula
C70H111N3O18
SMILES
CCCCCCNC(=O)C1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4C(=O)C=C6C5(CCC7(C6CC(CC7)(C)C(=O)NCCCCCC)C)C)C)C)C(=O)NCCCCCC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C70H111N3O18/c1-16-19-22-25-36-71-60(80)55-51(83-41(4)74)53(84-42(5)75)58(89-52-54(85-43(6)76)57(86-44(7)77)62(87-45(8)78)90-56(52)61(81)72-37-26-23-20-17-2)63(91-55)88-50-29-30-68(13)49(65(50,9)10)28-31-70(15)59(68)48(79)39-46-47-40-67(12,64(82)73-38-27-24-21-18-3)33-32-66(47,11)34-35-69(46,70)14/h39,47,49-59,62-63H,16-38,40H2,1-15H3,(H,71,80)(H,72,81)(H,73,82)
InChIKey
IFPKDSSTKHAUCA-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-5-[4,5-diacetyloxy-6-(hexylcarbamoyl)-2-[[11-(hexylcarbamoyl)-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-(hexylcarbamoyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1281.7863 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.7936 364.7
[M+Na]+ 1304.7755 363.4
[M-H]- 1280.7790 366.6
[M+NH4]+ 1299.8201 364.8
[M+K]+ 1320.7495 347.4
[M+H-H2O]+ 1264.7836 351.4
[M+HCOO]- 1326.7845 364.1
[M+CH3COO]- 1340.8002 364.9
[M+Na-2H]- 1302.7610 396.5
[M]+ 1281.7858 379.4
[M]- 1281.7868 379.4
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.