CID 118753110

Pd8amq2az7

Structural Information

Molecular Formula
C30H54O5
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC[C@@H](C(C)(C)O)O)O)C)O)C)(C)C)O
InChI
InChI=1S/C30H54O5/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8,35)16-12-23(33)26(3,4)34/h18-24,31-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
ROUZPBFWHICWJH-BVGXOPESSA-N
Compound name
(3S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.39713 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.40441 213.5
[M+Na]+ 517.38635 215.3
[M+NH4]+ 512.43095 223.5
[M+K]+ 533.36029 207.9
[M-H]- 493.38985 210.5
[M+Na-2H]- 515.37180 213.3
[M]+ 494.39658 213.2
[M]- 494.39768 213.2
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.