CID 492503

(1s,8s,12s,2r,5r,6r,9r)-8-[5-(2,2-dimethylbutyl)(4,5-dihydroisoxazol-3-yl)]-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C28H41NO4
SMILES
CCC(C)(C)CC1CC(=NO1)[C@]23C[C@@H]4[C@@H](CC[C@H]4[C@@]5([C@]2(C(=C[C@H]3C5)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C28H41NO4/c1-7-25(5,6)13-19-11-23(29-33-19)27-14-20-17(4)8-9-21(20)26(15-30)12-18(27)10-22(16(2)3)28(26,27)24(31)32/h10,15-21H,7-9,11-14H2,1-6H3,(H,31,32)/t17-,18+,19?,20-,21-,26+,27-,28+/m1/s1
InChIKey
NVMSUMKCADZEIG-IMMNYLGUSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[5-(2,2-dimethylbutyl)-4,5-dihydro-1,2-oxazol-3-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.30356 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.31084 213.8
[M+Na]+ 478.29278 218.6
[M-H]- 454.29628 219.5
[M+NH4]+ 473.33738 235.2
[M+K]+ 494.26672 214.6
[M+H-H2O]+ 438.30082 212.3
[M+HCOO]- 500.30176 221.1
[M+CH3COO]- 514.31741 234.7
[M+Na-2H]- 476.27823 208.2
[M]+ 455.30301 216.7
[M]- 455.30411 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

No patent data available for this compound.