CID 52931490

Aragusteroketal

Structural Information

Molecular Formula
C31H54O4
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@](C)([C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(C5)(OC)OC)C)O)C)O
InChI
InChI=1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1
InChIKey
YQWZCFGLCMVGHU-ZGYGCRBVSA-N
Compound name
(5S,8R,9S,10S,12R,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.40222 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.40950 221.6
[M+Na]+ 513.39144 224.0
[M-H]- 489.39494 224.7
[M+NH4]+ 508.43604 233.4
[M+K]+ 529.36538 220.1
[M+H-H2O]+ 473.39948 218.0
[M+HCOO]- 535.40042 220.3
[M+CH3COO]- 549.41607 242.3
[M+Na-2H]- 511.37689 217.3
[M]+ 490.40167 220.9
[M]- 490.40277 220.9
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.