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 214.4
[M+Na]+ 523.30639 216.2
[M+NH4]+ 518.35099 223.3
[M+K]+ 539.28033 208.0
[M-H]- 499.30989 211.6
[M+Na-2H]- 521.29184 213.7
[M]+ 500.31662 214.3
[M]- 500.31772 214.3
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