CID 162927735

(1r,2s,4s,5r,10r,11s,13s,14r,15r,17r,18s)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,17-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[C@H]([C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)O)C
InChI
InChI=1S/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3/t14-,15+,16-,17+,18+,20-,21+,22-,23-,24-,26-,27-,28-/m0/s1
InChIKey
PXNLYJYFBSKVBN-QXWXSVGDSA-N
Compound name
(1R,2S,4S,5R,10R,11S,13S,14R,15R,17R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,17-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 210.1
[M+Na]+ 509.25097 217.7
[M-H]- 485.25447 216.0
[M+NH4]+ 504.29557 220.0
[M+K]+ 525.22491 215.7
[M+H-H2O]+ 469.25901 206.3
[M+HCOO]- 531.25995 207.4
[M+CH3COO]- 545.27560 216.2
[M+Na-2H]- 507.23642 207.9
[M]+ 486.26120 212.3
[M]- 486.26230 212.3
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.