CID 479944

(3s,3as,6s,8as,10s,10ar,10bs,10cs)-3,6-diisocyano-3,6,7,7,10-pentamethyl-2,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-1h-pyrene

Structural Information

Molecular Formula
C23H34N2
SMILES
C[C@H]1C[C@H]2CC([C@@](C3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)[N+]#[C-])(C)C
InChI
InChI=1S/C23H34N2/c1-14-12-15-13-21(2,3)23(5,25-7)18-9-8-17-20(19(15)18)16(14)10-11-22(17,4)24-6/h14-20H,8-13H2,1-5H3/t14-,15-,16+,17-,18?,19+,20+,22-,23-/m0/s1
InChIKey
HYTLNWRHXKWMRI-QBTDLXAMSA-N
Compound name
(3S,3aS,6S,8aS,10S,10aR,10bS,10cS)-3,6-diisocyano-3,6,7,7,10-pentamethyl-2,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-1H-pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.2722 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.27948 196.0
[M+Na]+ 361.26142 206.3
[M-H]- 337.26492 198.3
[M+NH4]+ 356.30602 210.2
[M+K]+ 377.23536 184.3
[M+H-H2O]+ 321.26946 188.7
[M+HCOO]- 383.27040 196.9
[M+CH3COO]- 397.28605 227.3
[M+Na-2H]- 359.24687 196.0
[M]+ 338.27165 181.4
[M]- 338.27275 181.4
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.