CID 3079605

Brn 4242351

Structural Information

Molecular Formula
C103H177N3O18
SMILES
CCCCCCCCCCCCCCCCCNC(=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)NCCCCCCCCCCCCCCCCC)C)C)C)C)C(=O)NCCCCCCCCCCCCCCCCC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C103H177N3O18/c1-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-69-104-93(113)88-84(116-74(4)107)86(117-75(5)108)91(122-85-87(118-76(6)109)90(119-77(7)110)95(120-78(8)111)123-89(85)94(114)105-70-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-2)96(124-88)121-83-62-63-101(13)82(98(83,9)10)61-64-103(15)92(101)81(112)72-79-80-73-100(12,66-65-99(80,11)67-68-102(79,103)14)97(115)106-71-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-3/h72,80,82-92,95-96H,16-71,73H2,1-15H3,(H,104,113)(H,105,114)(H,106,115)
InChIKey
MMFLYZVOXNMUER-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-5-[4,5-diacetyloxy-6-(heptadecylcarbamoyl)-2-[[11-(heptadecylcarbamoyl)-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-(heptadecylcarbamoyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1744.3027 Da
Monoisotopic Mass

29.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1745.3100 425.3
[M+Na]+ 1767.2919 424.5
[M-H]- 1743.2954 427.5
[M+NH4]+ 1762.3365 425.1
[M+K]+ 1783.2659 405.3
[M+H-H2O]+ 1727.3000 410.4
[M+HCOO]- 1789.3009 422.9
[M+CH3COO]- 1803.3166 422.2
[M+Na-2H]- 1765.2774 459.6
[M]+ 1744.3022 438.7
[M]- 1744.3032 438.7
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.