CID 243498

Actinogen

Structural Information

Molecular Formula
C29H44O9
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O
InChI
InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21?,22?,23?,24?,26?,27+,28-,29+/m1/s1
InChIKey
ACLJAFRNPZVVIW-SBCQLKMNSA-N
Compound name
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

79
Patents

536.2985 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 224.9
[M+Na]+ 559.28772 226.2
[M-H]- 535.29122 229.1
[M+NH4]+ 554.33232 236.0
[M+K]+ 575.26166 223.9
[M+H-H2O]+ 519.29576 220.7
[M+HCOO]- 581.29670 220.0
[M+CH3COO]- 595.31235 228.1
[M+Na-2H]- 557.27317 219.2
[M]+ 536.29795 218.1
[M]- 536.29905 218.1
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