CID 3079616

Brn 4241578

Structural Information

Molecular Formula
C79H129N3O18
SMILES
CCCCCCCCCNC(=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)NCCCCCCCCC)C)C)C)C)C(=O)NCCCCCCCCC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C79H129N3O18/c1-16-19-22-25-28-31-34-45-80-69(89)64-60(92-50(4)83)62(93-51(5)84)67(98-61-63(94-52(6)85)66(95-53(7)86)71(96-54(8)87)99-65(61)70(90)81-46-35-32-29-26-23-20-17-2)72(100-64)97-59-38-39-77(13)58(74(59,9)10)37-40-79(15)68(77)57(88)48-55-56-49-76(12,42-41-75(56,11)43-44-78(55,79)14)73(91)82-47-36-33-30-27-24-21-18-3/h48,56,58-68,71-72H,16-47,49H2,1-15H3,(H,80,89)(H,81,90)(H,82,91)
InChIKey
SCRAMIBBKKQJPT-UHFFFAOYSA-N
Compound name
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-11-(nonylcarbamoyl)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(nonylcarbamoyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(nonylcarbamoyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1407.9271 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.9344 382.6
[M+Na]+ 1430.9163 381.5
[M-H]- 1406.9198 384.7
[M+NH4]+ 1425.9609 382.7
[M+K]+ 1446.8903 364.5
[M+H-H2O]+ 1390.9244 368.8
[M+HCOO]- 1452.9253 381.5
[M+CH3COO]- 1466.9410 381.9
[M+Na-2H]- 1428.9018 415.2
[M]+ 1407.9266 397.1
[M]- 1407.9276 397.1
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.