CID 9806383

186371-96-0

Structural Information

Molecular Formula
C32H46O5
SMILES
CCOC(=O)/C=C/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/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKey
FUDAEUIGIJZUAY-UMIRZPQISA-N
Compound name
ethyl (E)-3-[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]cyclopropyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

510.33453 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.34181 220.2
[M+Na]+ 533.32375 220.9
[M-H]- 509.32725 223.7
[M+NH4]+ 528.36835 226.4
[M+K]+ 549.29769 213.7
[M+H-H2O]+ 493.33179 216.8
[M+HCOO]- 555.33273 222.9
[M+CH3COO]- 569.34838 238.9
[M+Na-2H]- 531.30920 210.0
[M]+ 510.33398 215.4
[M]- 510.33508 215.4
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.