CID 12309443

Trametenolic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
InChI
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
InChIKey
NBSBUIQBEPROBM-GIICLEHTSA-N
Compound name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

140
Patents

456.36035 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 215.4
[M+Na]+ 479.34957 220.4
[M+NH4]+ 474.39417 227.3
[M+K]+ 495.32351 209.0
[M-H]- 455.35307 215.4
[M+Na-2H]- 477.33502 216.4
[M]+ 456.35980 216.4
[M]- 456.36090 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

literature stripe

Patent stripe

patents stripe