CID 504730

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

Structural Information

Molecular Formula
C29H35NO9
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)CO)O)C)O)OC(=O)O)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C29H35NO9/c1-13-10-17-20(21(13)32)22(33)15(12-31)11-18-23-27(3,4)29(23,39-26(35)36)24(14(2)28(17,18)37)38-25(34)16-8-6-7-9-19(16)30-5/h6-11,14,17-18,20,22-24,30-31,33,37H,12H2,1-5H3,(H,35,36)/t14-,17-,18+,20+,22-,23-,24-,28+,29-/m1/s1
InChIKey
VHACCOFSDJZXLL-RNCDMDIPSA-N
Compound name
[(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-carboxyoxy-1,7-dihydroxy-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

541.2312 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.238476 215.7
[M+Na]+ 564.220418 222.3
[M-H]- 540.223924 221.1
[M+NH4]+ 559.265023 223.9
[M+K]+ 580.194358 223.1
[M+H-H2O]+ 524.228460 214.5
[M+HCOO]- 586.229401 221.7
[M+CH3COO]- 600.245051 248.2
[M+Na-2H]- 562.205866 214.9
[M]+ 541.23065142 221.1
[M]- 541.23174858 221.1
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.