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 220.3
[M+Na]+ 488.27712 218.8
[M-H]- 464.28062 225.1
[M+NH4]+ 483.32172 227.9
[M+K]+ 504.25106 213.6
[M+H-H2O]+ 448.28516 213.0
[M+HCOO]- 510.28610 225.6
[M+CH3COO]- 524.30175 232.9
[M+Na-2H]- 486.26257 207.4
[M]+ 465.28735 213.0
[M]- 465.28845 213.0
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

patents stripe