CID 21628408

Minabeolide-3

Structural Information

Molecular Formula
C28H40O3
SMILES
CC1=C(C(=O)OC(C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)C
InChI
InChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3/t18-,21-,22+,23-,24-,25?,27-,28+/m0/s1
InChIKey
NGVZICUXTBJFIV-NRXNXPQTSA-N
Compound name
2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.29776 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 206.9
[M+Na]+ 447.28698 210.6
[M-H]- 423.29048 214.0
[M+NH4]+ 442.33158 224.0
[M+K]+ 463.26092 205.5
[M+H-H2O]+ 407.29502 198.8
[M+HCOO]- 469.29596 211.4
[M+CH3COO]- 483.31161 213.6
[M+Na-2H]- 445.27243 201.2
[M]+ 424.29721 200.4
[M]- 424.29831 200.4
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.