CID 3034916

Ct-26

Structural Information

Molecular Formula
C27H48O6S
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)O)C
InChI
InChI=1S/C27H48O6S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27(29)16-19(33-34(30,31)32)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32)/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey
KZNMLEOTKMWRKO-RUXQDQFYSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

500.31717 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32445 217.8
[M+Na]+ 523.30639 218.1
[M-H]- 499.30989 215.1
[M+NH4]+ 518.35099 233.3
[M+K]+ 539.28033 214.6
[M+H-H2O]+ 483.31443 215.5
[M+HCOO]- 545.31537 212.2
[M+CH3COO]- 559.33102 235.8
[M+Na-2H]- 521.29184 216.4
[M]+ 500.31662 216.4
[M]- 500.31772 216.4
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

patents stripe