CID 6444229

Aldecalmycin

Structural Information

Molecular Formula
C33H54O9
SMILES
CC/C=C(\C)/[C@H]([C@@H](C)[C@H](C[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)CC=O)C)C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C33H54O9/c1-8-9-18(3)28(37)21(6)24(41-32-31(40)30(39)29(38)25(16-35)42-32)15-23-19(4)14-22-13-17(2)12-20(5)27(22)33(23,7)26(36)10-11-34/h9,11,14,17,20-25,27-32,35,37-40H,8,10,12-13,15-16H2,1-7H3/b18-9+/t17-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30-,31+,32+,33+/m0/s1
InChIKey
BKXWBAOGONGQJL-LFYCWKIZSA-N
Compound name
3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

166
Patents

594.3768 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.38408 243.2
[M+Na]+ 617.36602 240.7
[M-H]- 593.36952 241.2
[M+NH4]+ 612.41062 244.4
[M+K]+ 633.33996 240.5
[M+H-H2O]+ 577.37406 237.8
[M+HCOO]- 639.37500 238.9
[M+CH3COO]- 653.39065 261.6
[M+Na-2H]- 615.35147 229.2
[M]+ 594.37625 241.6
[M]- 594.37735 241.6
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