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 212.5
[M+Na]+ 500.24075 216.4
[M-H]- 476.24425 215.1
[M+NH4]+ 495.28535 216.4
[M+K]+ 516.21469 211.0
[M+H-H2O]+ 460.24879 208.3
[M+HCOO]- 522.24973 223.0
[M+CH3COO]- 536.26538 222.5
[M+Na-2H]- 498.22620 206.1
[M]+ 477.25098 204.4
[M]- 477.25208 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.