CID 145714444

1421283-56-8

Structural Information

Molecular Formula
C28H40O4
SMILES
CCCCC(=O)C1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@H]4OC(=O)CCCC)C)O
InChI
InChI=1S/C28H40O4/c1-4-6-8-24(29)22-17-21-18(16-25(22)30)10-11-20-19(21)14-15-28(3)23(20)12-13-26(28)32-27(31)9-7-5-2/h16-17,19-20,23,26,30H,4-15H2,1-3H3/t19-,20+,23-,26+,28-/m0/s1
InChIKey
RHEHQVRHZNOVQO-AZAHOBRUSA-N
Compound name
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-2-pentanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.29266 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29994 213.5
[M+Na]+ 463.28188 215.7
[M-H]- 439.28538 215.5
[M+NH4]+ 458.32648 228.7
[M+K]+ 479.25582 209.9
[M+H-H2O]+ 423.28992 206.4
[M+HCOO]- 485.29086 221.2
[M+CH3COO]- 499.30651 233.4
[M+Na-2H]- 461.26733 208.2
[M]+ 440.29211 212.6
[M]- 440.29321 212.6
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.