CID 6475761

Talaroconvolutin a

Structural Information

Molecular Formula
C32H41NO3
SMILES
CCC(C)/C=C(\C)/[C@@H]1[C@@H]([C@H]2CC[C@@H](C[C@@]2(C=C1C)C)C)C(=O)C3=C/C(=C/C4=CC=C(C=C4)O)/NC3=O
InChI
InChI=1S/C32H41NO3/c1-7-19(2)14-21(4)28-22(5)18-32(6)17-20(3)8-13-27(32)29(28)30(35)26-16-24(33-31(26)36)15-23-9-11-25(34)12-10-23/h9-12,14-16,18-20,27-29,34H,7-8,13,17H2,1-6H3,(H,33,36)/b21-14+,24-15-/t19?,20-,27+,28-,29+,32+/m0/s1
InChIKey
QCTUYJGFLVZOTL-NKPJVERHSA-N
Compound name
(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

487.30865 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.31593 224.4
[M+Na]+ 510.29787 226.9
[M-H]- 486.30137 229.4
[M+NH4]+ 505.34247 233.7
[M+K]+ 526.27181 219.1
[M+H-H2O]+ 470.30591 216.2
[M+HCOO]- 532.30685 230.9
[M+CH3COO]- 546.32250 241.5
[M+Na-2H]- 508.28332 213.3
[M]+ 487.30810 218.8
[M]- 487.30920 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.