CID 122312

547-98-8

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CCCC(C)C(=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/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
CNWPIIOQKZNXBB-VCVMUKOKSA-N
Compound name
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,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]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

32
References

90
Patents

450.33453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 214.7
[M+Na]+ 473.32375 214.6
[M-H]- 449.32725 211.9
[M+NH4]+ 468.36835 229.5
[M+K]+ 489.29769 209.6
[M+H-H2O]+ 433.33179 210.9
[M+HCOO]- 495.33273 212.5
[M+CH3COO]- 509.34838 231.0
[M+Na-2H]- 471.30920 206.5
[M]+ 450.33398 206.9
[M]- 450.33508 206.9
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