CID 3010867

(acetoxy-formyl-hydroxy-pentamethyl-oxo-[?]yl) 2-(methylamino)benzoate

Structural Information

Molecular Formula
C31H37NO7
SMILES
C[C@@H]1[C@H]([C@@]2([C@@](C2(C)C)([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)C=O)C)O)C)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C31H37NO7/c1-16-12-22-21(25(16)35)13-19(15-33)14-24-29(6)28(4,5)31(29,39-18(3)34)26(17(2)30(22,24)37)38-27(36)20-10-8-9-11-23(20)32-7/h8-12,14-15,17,21-22,24,26,32,37H,13H2,1-7H3/t17-,21+,22-,24+,26-,29-,30+,31-/m1/s1
InChIKey
HQAXEPSYEYZXIX-JSJGWXKTSA-N
Compound name
[(1S,2R,6S,10S,11R,13R,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,11,12,12,15-pentamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.257 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.26428 217.5
[M+Na]+ 558.24622 225.6
[M-H]- 534.24972 226.1
[M+NH4]+ 553.29082 229.3
[M+K]+ 574.22016 225.4
[M+H-H2O]+ 518.25426 215.2
[M+HCOO]- 580.25520 226.6
[M+CH3COO]- 594.27085 251.5
[M+Na-2H]- 556.23167 217.2
[M]+ 535.25645 224.5
[M]- 535.25755 224.5
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

No patent data available for this compound.