CID 3039780

Triamcinolone aminobenzal benzamidoisobutyrate

Structural Information

Molecular Formula
C41H47FN2O8
SMILES
CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)[C@@]23C(C[C@@H]4[C@@]2(CC(C5([C@H]4CCC6=CC(=O)C=C[C@@]65C)F)O)C)OC(O3)C7=CC=C(C=C7)N(C)C
InChI
InChI=1S/C41H47FN2O8/c1-24(22-43-35(48)25-9-7-6-8-10-25)36(49)50-23-33(47)41-34(51-37(52-41)26-11-14-28(15-12-26)44(4)5)20-31-30-16-13-27-19-29(45)17-18-38(27,2)40(30,42)32(46)21-39(31,41)3/h6-12,14-15,17-19,24,30-32,34,37,46H,13,16,20-23H2,1-5H3,(H,43,48)/t24?,30-,31-,32?,34?,37?,38-,39-,40?,41+/m0/s1
InChIKey
NHLSSOMFJSWGTD-VYWRQCFVSA-N
Compound name
[2-[(1S,2S,8S,9S,13S)-6-[4-(dimethylamino)phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-benzamido-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

714.33167 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.33895 258.9
[M+Na]+ 737.32089 262.8
[M+NH4]+ 732.36549 266.6
[M+K]+ 753.29483 255.7
[M-H]- 713.32439 263.3
[M+Na-2H]- 735.30634 260.5
[M]+ 714.33112 260.7
[M]- 714.33222 260.7
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