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 225.4
[M+Na]+ 517.38635 227.2
[M-H]- 493.38985 221.6
[M+NH4]+ 512.43095 242.2
[M+K]+ 533.36029 222.5
[M+H-H2O]+ 477.39439 224.2
[M+HCOO]- 539.39533 219.5
[M+CH3COO]- 553.41098 236.8
[M+Na-2H]- 515.37180 224.6
[M]+ 494.39658 219.7
[M]- 494.39768 219.7
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.