CID 10094631

Terpendole e

Structural Information

Molecular Formula
C28H39NO3
SMILES
C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)([C@@H](C[C@H](O3)C(C)(C)O)O)C
InChI
InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChIKey
SVYIMXYKHRBHSG-KYYKPQATSA-N
Compound name
(1S,2S,5S,7S,9R,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

81
Patents

437.293 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.30028 207.4
[M+Na]+ 460.28222 216.4
[M+NH4]+ 455.32682 220.0
[M+K]+ 476.25616 208.0
[M-H]- 436.28572 210.0
[M+Na-2H]- 458.26767 208.0
[M]+ 437.29245 209.9
[M]- 437.29355 209.9
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

patents stripe