CID 135052

4-mapc

Structural Information

Molecular Formula
C22H35NO3
SMILES
C[C@@H]([C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C)C(=O)O
InChI
InChI=1S/C22H35NO3/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2/h13-18H,5-12H2,1-4H3,(H,25,26)/t13-,14?,15+,16?,17?,18+,21+,22+/m0/s1
InChIKey
SXZYCRORGALMIH-QPRFLPHOSA-N
Compound name
(2S)-2-[(1R,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

40
Patents

361.2617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.26898 191.3
[M+Na]+ 384.25092 194.7
[M-H]- 360.25442 192.2
[M+NH4]+ 379.29552 210.4
[M+K]+ 400.22486 189.8
[M+H-H2O]+ 344.25896 185.0
[M+HCOO]- 406.25990 195.3
[M+CH3COO]- 420.27555 218.0
[M+Na-2H]- 382.23637 187.1
[M]+ 361.26115 183.9
[M]- 361.26225 183.9
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.