CID 482542

(4as,6as,6br,10s,12ar)-10-amino-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 methyl ester

Structural Information

Molecular Formula
C31H51NO2
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)N
InChI
InChI=1S/C31H51NO2/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24H,10-19,32H2,1-8H3/t21?,22?,23?,24-,28-,29+,30+,31-/m0/s1
InChIKey
WRGKFEHDQACPOH-WAUHWPHHSA-N
Compound name
methyl (4aS,6aS,6bR,10S,12aR)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

469.39197 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.39925 214.1
[M+Na]+ 492.38119 218.8
[M-H]- 468.38469 216.6
[M+NH4]+ 487.42579 236.7
[M+K]+ 508.35513 213.3
[M+H-H2O]+ 452.38923 203.4
[M+HCOO]- 514.39017 214.3
[M+CH3COO]- 528.40582 219.0
[M+Na-2H]- 490.36664 213.4
[M]+ 469.39142 206.7
[M]- 469.39252 206.7
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.