CID 124010

[(3r,4ar,5s,6s,6as,10s,10ar,10bs)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2h-benzo[f]chromen-6-yl] 4-methylpentanoate

Structural Information

Molecular Formula
C28H44O8
SMILES
CC(C)CCC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1OC(=O)C)C)(C)C=C)O)C
InChI
InChI=1S/C28H44O8/c1-10-25(7)15-19(31)28(33)26(8)18(30)13-14-24(5,6)22(26)21(35-20(32)12-11-16(2)3)23(34-17(4)29)27(28,9)36-25/h10,16,18,21-23,30,33H,1,11-15H2,2-9H3/t18-,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey
DOIXLDJOYNGJJP-SMIGQZBFSA-N
Compound name
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13561
References

0
Patents

508.30362 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31090 207.1
[M+Na]+ 531.29284 212.5
[M-H]- 507.29634 208.2
[M+NH4]+ 526.33744 223.3
[M+K]+ 547.26678 213.0
[M+H-H2O]+ 491.30088 205.3
[M+HCOO]- 553.30182 209.3
[M+CH3COO]- 567.31747 244.2
[M+Na-2H]- 529.27829 207.7
[M]+ 508.30307 211.2
[M]- 508.30417 211.2
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.