CID 504724

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

Structural Information

Molecular Formula
C29H35NO7
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]4CC(=C3)C)C)O)OC(=O)O)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C29H35NO7/c1-14-11-18-19(13-15(2)22(18)31)28(35)16(3)24(36-25(32)17-9-7-8-10-21(17)30-6)29(37-26(33)34)23(20(28)12-14)27(29,4)5/h7-10,12-13,16,18-20,23-24,30,35H,11H2,1-6H3,(H,33,34)/t16-,18+,19-,20+,23-,24-,28+,29-/m1/s1
InChIKey
CHQJHBRWOPFNCX-NMALPIGSSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-13-carboxyoxy-1-hydroxy-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

509.24136 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.24864 211.9
[M+Na]+ 532.23058 219.3
[M-H]- 508.23408 219.6
[M+NH4]+ 527.27518 222.5
[M+K]+ 548.20452 219.1
[M+H-H2O]+ 492.23862 209.7
[M+HCOO]- 554.23956 220.6
[M+CH3COO]- 568.25521 245.7
[M+Na-2H]- 530.21603 210.9
[M]+ 509.24081 216.9
[M]- 509.24191 216.9
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.