CID 176457079

[(1s,2r,7s,9r,11r,12s,13s,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate

Structural Information

Molecular Formula
C30H40O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)C
InChI
InChI=1S/C30H40O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,34H,9-14H2,1-6H3/t17-,19-,20?,21+,22+,24+,25-,27+,28-,29+,30+/m0/s1
InChIKey
IKIQWRCLUGSCEA-VOHOQFNQSA-N
Compound name
[(1S,2R,7S,9R,11R,12S,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.2774 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 214.8
[M+Na]+ 535.26662 221.3
[M-H]- 511.27012 223.0
[M+NH4]+ 530.31122 225.8
[M+K]+ 551.24056 221.7
[M+H-H2O]+ 495.27466 210.1
[M+HCOO]- 557.27560 213.7
[M+CH3COO]- 571.29125 247.4
[M+Na-2H]- 533.25207 213.1
[M]+ 512.27685 219.0
[M]- 512.27795 219.0
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.