CID 492494

3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C26H35NO4
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C5=NOC6C5CCCC6
InChI
InChI=1S/C26H35NO4/c1-14(2)20-10-16-11-24(13-28)19-9-8-15(3)18(19)12-25(16,26(20,24)23(29)30)22-17-6-4-5-7-21(17)31-27-22/h10,13-19,21H,4-9,11-12H2,1-3H3,(H,29,30)/t15-,16+,17?,18-,19-,21?,24+,25-,26+/m1/s1
InChIKey
REZIHIZGGBNRQM-FKPACTBTSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-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

425.25662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26390 204.5
[M+Na]+ 448.24584 209.4
[M-H]- 424.24934 210.7
[M+NH4]+ 443.29044 227.4
[M+K]+ 464.21978 204.2
[M+H-H2O]+ 408.25388 200.9
[M+HCOO]- 470.25482 210.7
[M+CH3COO]- 484.27047 212.1
[M+Na-2H]- 446.23129 197.2
[M]+ 425.25607 203.1
[M]- 425.25717 203.1
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.