CID 482546

(4as,6as,6br,10s,12ar)-10-(5-carboxy-pentanoylamino)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C36H57NO5
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)NC(=O)CCCCC(=O)O
InChI
InChI=1S/C36H57NO5/c1-31(2)18-20-36(30(41)42)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(37-28(38)10-8-9-11-29(39)40)32(3,4)25(33)14-17-35(26,34)7/h12,24-27H,8-11,13-22H2,1-7H3,(H,37,38)(H,39,40)(H,41,42)/t24?,25?,26?,27-,33-,34+,35+,36-/m0/s1
InChIKey
REXKFMALVLYJIY-LLIWRFCWSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-(5-carboxypentanoylamino)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

583.42365 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.43093 237.2
[M+Na]+ 606.41287 238.4
[M-H]- 582.41637 235.8
[M+NH4]+ 601.45747 253.5
[M+K]+ 622.38681 234.2
[M+H-H2O]+ 566.42091 229.1
[M+HCOO]- 628.42185 232.0
[M+CH3COO]- 642.43750 261.1
[M+Na-2H]- 604.39832 235.0
[M]+ 583.42310 231.4
[M]- 583.42420 231.4
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

No patent data available for this compound.