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]+ 495.404406 225.4
[M+Na]+ 517.386348 227.2
[M-H]- 493.389854 221.6
[M+NH4]+ 512.430953 242.2
[M+K]+ 533.360288 222.5
[M+H-H2O]+ 477.394390 224.2
[M+HCOO]- 539.395331 219.5
[M+CH3COO]- 553.410981 236.8
[M+Na-2H]- 515.371796 224.6
[M]+ 494.39658142 219.7
[M]- 494.39767858 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.