CID 54606507

Dtxsid90714301

Structural Information

Molecular Formula
C30H40O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)COC(=O)C)C
InChI
InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19+,20+,21-,22-,23+,25-,26+,28-,29-,30+/m0/s1
InChIKey
ZQEYWCXMRUYTGT-ODBZFNPSSA-N
Compound name
[(1S,2R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

512.2774 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 216.6
[M+Na]+ 535.26662 222.2
[M-H]- 511.27012 224.6
[M+NH4]+ 530.31122 225.8
[M+K]+ 551.24056 221.6
[M+H-H2O]+ 495.27466 211.4
[M+HCOO]- 557.27560 216.0
[M+CH3COO]- 571.29125 247.8
[M+Na-2H]- 533.25207 213.5
[M]+ 512.27685 220.1
[M]- 512.27795 220.1
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.