CID 504728

(carboxyoxy-dihydroxy-pentamethyl-oxo-[?]yl) 2-(methylamino)benzoate

Structural Information

Molecular Formula
C29H35NO8
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4[C@@H](C(=C3)C)O)C)O)OC(=O)O)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C29H35NO8/c1-13-11-17-20(21(13)31)22(32)14(2)12-18-23-27(4,5)29(23,38-26(34)35)24(15(3)28(17,18)36)37-25(33)16-9-7-8-10-19(16)30-6/h7-12,15,17-18,20,22-24,30,32,36H,1-6H3,(H,34,35)/t15-,17-,18+,20+,22-,23-,24-,28+,29-/m1/s1
InChIKey
UGDVGOMTRNUGFY-PFGHBJNMSA-N
Compound name
[(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-carboxyoxy-1,7-dihydroxy-4,8,12,12,15-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

525.23627 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24355 213.4
[M+Na]+ 548.22549 220.8
[M-H]- 524.22899 220.2
[M+NH4]+ 543.27009 223.0
[M+K]+ 564.19943 221.2
[M+H-H2O]+ 508.23353 211.9
[M+HCOO]- 570.23447 220.8
[M+CH3COO]- 584.25012 247.5
[M+Na-2H]- 546.21094 212.3
[M]+ 525.23572 218.9
[M]- 525.23682 218.9
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

No patent data available for this compound.