CID 6443875

Deethylindanomycin

Structural Information

Molecular Formula
C29H39NO4
SMILES
CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)C3=CC=CN3)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C
InChI
InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19+,21-,22-,23+,25+,26+,28+/m0/s1
InChIKey
HSZFOQSMGNAIJM-IWHHVUORSA-N
Compound name
(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

465.2879 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.29518 217.4
[M+Na]+ 488.27712 222.7
[M+NH4]+ 483.32172 221.5
[M+K]+ 504.25106 221.9
[M-H]- 464.28062 219.8
[M+Na-2H]- 486.26257 215.4
[M]+ 465.28735 218.1
[M]- 465.28845 218.1
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.