CID 164397

Contignasterol

Structural Information

Molecular Formula
C29H48O7
SMILES
C[C@H]([C@H]1C[C@@H](CC(O1)O)C(C)C)[C@H]2CC(=O)[C@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]([C@@H]5[C@@]4(CC[C@H]([C@@H]5O)O)C)O)O)C
InChI
InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey
IRHVLQMEQPABHG-QUZWXNHXSA-N
Compound name
(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

198
Patents

508.34 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.34728 224.8
[M+Na]+ 531.32922 225.2
[M-H]- 507.33272 224.8
[M+NH4]+ 526.37382 235.4
[M+K]+ 547.30316 222.0
[M+H-H2O]+ 491.33726 220.9
[M+HCOO]- 553.33820 217.6
[M+CH3COO]- 567.35385 243.1
[M+Na-2H]- 529.31467 215.2
[M]+ 508.33945 215.6
[M]- 508.34055 215.6
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

patents stripe