CID 9936230

156965-15-0

Structural Information

Molecular Formula
C32H48O5
SMILES
CCCCOC(=O)C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C)O
InChI
InChI=1S/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/b14-9+,23-10+,24-11-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKey
SPARTCPUGRJFRS-PBDCIXLPSA-N
Compound name
butyl 1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

9
Patents

512.35016 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.35744 220.8
[M+Na]+ 535.33938 221.1
[M-H]- 511.34288 224.2
[M+NH4]+ 530.38398 226.9
[M+K]+ 551.31332 214.5
[M+H-H2O]+ 495.34742 217.3
[M+HCOO]- 557.34836 223.3
[M+CH3COO]- 571.36401 240.1
[M+Na-2H]- 533.32483 210.6
[M]+ 512.34961 216.7
[M]- 512.35071 216.7
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