CID 504726

[carboxyoxy-hydroxy-(hydroxymethyl)-tetramethyl-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]4CC(=C3)CO)C)O)OC(=O)O)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C29H35NO8/c1-14-10-19-18(22(14)32)11-16(13-31)12-20-23-27(3,4)29(23,38-26(34)35)24(15(2)28(19,20)36)37-25(33)17-8-6-7-9-21(17)30-5/h6-10,12,15,18-20,23-24,30-31,36H,11,13H2,1-5H3,(H,34,35)/t15-,18+,19-,20+,23-,24-,28+,29-/m1/s1
InChIKey
NMHNZQQDENEUKB-NMPNPDGGSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-13-carboxyoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24355 214.2
[M+Na]+ 548.22549 220.9
[M-H]- 524.22899 220.6
[M+NH4]+ 543.27009 223.5
[M+K]+ 564.19943 221.1
[M+H-H2O]+ 508.23353 212.3
[M+HCOO]- 570.23447 221.6
[M+CH3COO]- 584.25012 246.2
[M+Na-2H]- 546.21094 213.5
[M]+ 525.23572 219.2
[M]- 525.23682 219.2
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

No patent data available for this compound.