CID 71665312

Rel-carinatin d

Structural Information

Molecular Formula
C31H46O6
SMILES
C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C31H46O6/c1-18(14-20(32)16-27(3,4)35)21-8-10-29(6)23-15-22-25(19(2)26(34)37-22)31(11-9-24(33)36-7)17-30(23,31)13-12-28(21,29)5/h18,21-23,25,35H,2,8-17H2,1,3-7H3/t18-,21-,22-,23+,25-,28-,29+,30+,31-/m1/s1
InChIKey
IAPFVMVXUKIQBQ-QQUVVESZSA-N
Compound name
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.32947 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33675 220.7
[M+Na]+ 537.31869 225.1
[M-H]- 513.32219 224.5
[M+NH4]+ 532.36329 234.5
[M+K]+ 553.29263 222.3
[M+H-H2O]+ 497.32673 220.8
[M+HCOO]- 559.32767 220.1
[M+CH3COO]- 573.34332 246.3
[M+Na-2H]- 535.30414 218.3
[M]+ 514.32892 226.1
[M]- 514.33002 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.