CID 6436205

Hitachimycin

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

12
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]+ 478.25881 212.6
[M+Na]+ 500.24075 223.5
[M+NH4]+ 495.28535 216.5
[M+K]+ 516.21469 218.7
[M-H]- 476.24425 216.7
[M+Na-2H]- 498.22620 217.2
[M]+ 477.25098 214.7
[M]- 477.25208 214.7
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.