CID 162647436

Chembl4742688

Structural Information

Molecular Formula
C26H30O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@H]1[C@H]4[C@@H]([C@@H]2C5=COC(=O)C=C5)O4)CC[C@@]67[C@@]3([C@H]8C[C@@H](C6)O[C@](O8)(O7)C)C=O
InChI
InChI=1S/C26H30O7/c1-23-7-6-16-15(20(23)22-21(30-22)19(23)13-3-4-18(28)29-11-13)5-8-25-10-14-9-17(26(16,25)12-27)32-24(2,31-14)33-25/h3-4,11-12,14-17,19-22H,5-10H2,1-2H3/t14-,15+,16-,17+,19-,20-,21+,22-,23+,24+,25-,26-/m0/s1
InChIKey
AHZCCMUDKCWVKQ-TWAHEIIZSA-N
Compound name
(1S,4R,5R,6S,8R,9S,10S,13S,14R,15R,17R,19S)-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosane-14-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.19916 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20644 174.5
[M+Na]+ 477.18838 180.1
[M-H]- 453.19188 179.3
[M+NH4]+ 472.23298 187.1
[M+K]+ 493.16232 182.4
[M+H-H2O]+ 437.19642 160.8
[M+HCOO]- 499.19736 165.0
[M+CH3COO]- 513.21301 180.5
[M+Na-2H]- 475.17383 181.8
[M]+ 454.19861 181.8
[M]- 454.19971 181.8
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.