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

1
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

patents stripe