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
2
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 260.2
[M+Na]+ 737.32089 260.8
[M-H]- 713.32439 269.2
[M+NH4]+ 732.36549 267.9
[M+K]+ 753.29483 261.4
[M+H-H2O]+ 697.32893 251.1
[M+HCOO]- 759.32987 261.4
[M+CH3COO]- 773.34552 287.0
[M+Na-2H]- 735.30634 255.2
[M]+ 714.33112 261.1
[M]- 714.33222 261.1
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