CID 42608279

(+)-scalarin

Structural Information

Molecular Formula
C25H38O4
SMILES
C[C@]12CCCC(C1CC[C@@]3(C2C[C@@H]([C@]4(C3CC=C5[C@@H]4[C@@H](OC5=O)O)C)O)C)(C)C
InChI
InChI=1S/C25H38O4/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(28)29-20(14)27)25(16,5)18(26)13-17(23)24/h7,15-19,21,26,28H,6,8-13H2,1-5H3/t15?,16?,17?,18-,19+,21+,23-,24-,25+/m0/s1
InChIKey
ATVQOEWPZTUPDT-BEVUIORBSA-N
Compound name
(1R,5bR,11aS,13S,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 197.6
[M+Na]+ 425.26622 204.4
[M-H]- 401.26972 200.6
[M+NH4]+ 420.31082 219.7
[M+K]+ 441.24016 198.8
[M+H-H2O]+ 385.27426 190.9
[M+HCOO]- 447.27520 199.2
[M+CH3COO]- 461.29085 204.8
[M+Na-2H]- 423.25167 197.5
[M]+ 402.27645 192.2
[M]- 402.27755 192.2
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.