CID 3010868

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

Structural Information

Molecular Formula
C31H39NO8
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]4[C@@H](C(=C3)CO)O)C)O)C)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C31H39NO8/c1-15-12-20-23(24(15)35)25(36)18(14-33)13-22-29(6)28(4,5)31(29,40-17(3)34)26(16(2)30(20,22)38)39-27(37)19-10-8-9-11-21(19)32-7/h8-13,16,20,22-23,25-26,32-33,36,38H,14H2,1-7H3/t16-,20-,22+,23-,25-,26-,29-,30+,31-/m1/s1
InChIKey
PHHKOSLAUXIUAM-FSFQYUIWSA-N
Compound name
[(1S,2R,6S,7S,10S,11R,13R,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-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

553.2676 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.27488 219.2
[M+Na]+ 576.25682 226.6
[M-H]- 552.26032 225.6
[M+NH4]+ 571.30142 229.4
[M+K]+ 592.23076 227.1
[M+H-H2O]+ 536.26486 218.0
[M+HCOO]- 598.26580 225.4
[M+CH3COO]- 612.28145 252.1
[M+Na-2H]- 574.24227 218.7
[M]+ 553.26705 225.8
[M]- 553.26815 225.8
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.