CID 52931394

Saoussazine

Structural Information

Molecular Formula
C30H52O2
SMILES
C[C@H](CC[C@@](C)(C(C)C)C(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C30H52O2/c1-19(2)28(5,21(4)31)15-12-20(3)25-10-11-26-24-9-8-22-18-23(32)13-16-29(22,6)27(24)14-17-30(25,26)7/h8,19-21,23-27,31-32H,9-18H2,1-7H3/t20-,21?,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
InChIKey
HRCHPDUKKJFTMC-LIHZXWKSSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-(1-hydroxyethyl)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.39673 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 219.8
[M+Na]+ 467.38595 219.0
[M-H]- 443.38945 219.2
[M+NH4]+ 462.43055 236.1
[M+K]+ 483.35989 213.3
[M+H-H2O]+ 427.39399 214.6
[M+HCOO]- 489.39493 219.0
[M+CH3COO]- 503.41058 235.2
[M+Na-2H]- 465.37140 212.8
[M]+ 444.39618 212.5
[M]- 444.39728 212.5
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.