CID 139583343

(1s,4s,5s,6s,8r,19s)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol

Structural Information

Molecular Formula
C26H30N2O2
SMILES
C[C@]1(CC[C@@H]2[C@]3([C@]1([C@H]4[C@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)C=C
InChI
InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20-,21+,24+,25-,26+/m0/s1
InChIKey
RVIIZRJMWFSNER-BDOGLJFWSA-N
Compound name
(1S,4S,5S,6S,8R,19S)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.23074 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23802 193.9
[M+Na]+ 425.21996 212.3
[M-H]- 401.22346 198.6
[M+NH4]+ 420.26456 211.2
[M+K]+ 441.19390 192.5
[M+H-H2O]+ 385.22800 188.2
[M+HCOO]- 447.22894 197.3
[M+CH3COO]- 461.24459 226.6
[M+Na-2H]- 423.20541 201.1
[M]+ 402.23019 192.4
[M]- 402.23129 192.4
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.