CID 22833587

Baranate

Structural Information

Molecular Formula
C26H44O5
SMILES
C[C@H](CC[C@H]([C@H](C(=O)O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C26H44O5/c1-15(4-9-22(28)23(29)24(30)31)19-7-8-20-18-6-5-16-14-17(27)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-23,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,22-,23-,25+,26-/m1/s1
InChIKey
NRDKNLGDNLHWHG-IYELHLJQSA-N
Compound name
(2R,3R,6R)-2,3-dihydroxy-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

436.31888 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.32616 208.2
[M+Na]+ 459.30810 210.3
[M+NH4]+ 454.35270 216.3
[M+K]+ 475.28204 205.3
[M-H]- 435.31160 206.2
[M+Na-2H]- 457.29355 204.2
[M]+ 436.31833 207.5
[M]- 436.31943 207.5
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