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

literature stripe

Patent stripe

patents stripe