CID 123829

Tauroselcholic acid se-75

Structural Information

Molecular Formula
C26H45NO7SSe
SMILES
C[C@H](C[75Se]CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i36-4
InChIKey
JCMLWGQJPSGGEI-DJQDYNOGSA-N
Compound name
2-[[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl](75Se)selanylacetyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

151
References

369
Patents

590.2142 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.22148 226.0
[M+Na]+ 613.20342 225.6
[M+NH4]+ 608.24802 231.5
[M+K]+ 629.17736 220.1
[M-H]- 589.20692 222.1
[M+Na-2H]- 611.18887 221.9
[M]+ 590.21365 224.7
[M]- 590.21475 224.7
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