CID 3079607

Brn 4289609

Structural Information

Molecular Formula
C67H99N3O18
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)N2CCCCC2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)N9CCCCC9)C)C)C)C)C(=O)N1CCCCC1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C67H99N3O18/c1-38(71)80-48-50(81-39(2)72)55(86-49-51(82-40(3)73)54(83-41(4)74)59(84-42(5)75)87-53(49)58(78)69-32-18-14-19-33-69)60(88-52(48)57(77)68-30-16-13-17-31-68)85-47-23-24-65(10)46(62(47,6)7)22-25-67(12)56(65)45(76)36-43-44-37-64(9,61(79)70-34-20-15-21-35-70)27-26-63(44,8)28-29-66(43,67)11/h36,44,46-56,59-60H,13-35,37H2,1-12H3
InChIKey
OXIUZZIJYILSDK-UHFFFAOYSA-N
Compound name
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(piperidine-1-carbonyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(piperidine-1-carbonyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1233.6924 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.6997 364.8
[M+Na]+ 1256.6816 362.8
[M-H]- 1232.6851 362.0
[M+NH4]+ 1251.7262 362.9
[M+K]+ 1272.6556 344.0
[M+H-H2O]+ 1216.6897 348.5
[M+HCOO]- 1278.6906 362.2
[M+CH3COO]- 1292.7063 363.0
[M+Na-2H]- 1254.6671 381.3
[M]+ 1233.6919 374.9
[M]- 1233.6929 374.9
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.