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]+ 542.23848 215.7
[M+Na]+ 564.22042 222.3
[M-H]- 540.22392 221.1
[M+NH4]+ 559.26502 223.9
[M+K]+ 580.19436 223.1
[M+H-H2O]+ 524.22846 214.5
[M+HCOO]- 586.22940 221.7
[M+CH3COO]- 600.24505 248.2
[M+Na-2H]- 562.20587 214.9
[M]+ 541.23065 221.1
[M]- 541.23175 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.