CID 6436205

(1r,2z,4e,6e,10r,12e,16s,21s)-16,20-dihydroxy-21-methoxy-3-methyl-10-phenyl-9-azabicyclo[17.3.0]docosa-2,4,6,12,19-pentaene-8,18-dione

Structural Information

Molecular Formula
C29H35NO5
SMILES
C/C/1=C/[C@H]2C[C@@H](C(=C2C(=O)C[C@H](CC/C=C/C[C@@H](NC(=O)/C=C\C=C1)C3=CC=CC=C3)O)O)OC
InChI
InChI=1S/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,31,34H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-/t22-,23-,24+,26-/m0/s1
InChIKey
PLQKHNPZPRTISL-BIGNEIHTSA-N
Compound name
(1R,2Z,4E,6E,10R,12E,16S,21S)-16,20-dihydroxy-21-methoxy-3-methyl-10-phenyl-9-azabicyclo[17.3.0]docosa-2,4,6,12,19-pentaene-8,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.25153 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.258806 212.5
[M+Na]+ 500.240748 216.4
[M-H]- 476.244254 215.1
[M+NH4]+ 495.285353 216.4
[M+K]+ 516.214688 211.0
[M+H-H2O]+ 460.248790 208.3
[M+HCOO]- 522.249731 223.0
[M+CH3COO]- 536.265381 222.5
[M+Na-2H]- 498.226196 206.1
[M]+ 477.25098142 204.4
[M]- 477.25207858 204.4
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.