CID 52931503

Minabeolide-6

Structural Information

Molecular Formula
C27H40O3
SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C
InChI
InChI=1S/C27H40O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-24H,5-14H2,1-4H3/t16?,17-,20-,21+,22-,23-,24?,26-,27+/m0/s1
InChIKey
ZCUMDOJIWYOOIK-NQWODNNOSA-N
Compound name
6-[(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]-3-methyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 204.3
[M+Na]+ 435.28698 206.6
[M-H]- 411.29048 210.8
[M+NH4]+ 430.33158 221.6
[M+K]+ 451.26092 201.7
[M+H-H2O]+ 395.29502 196.1
[M+HCOO]- 457.29596 207.8
[M+CH3COO]- 471.31161 210.6
[M+Na-2H]- 433.27243 198.7
[M]+ 412.29721 195.6
[M]- 412.29831 195.6
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.