CID 14166134

13-desoxypaxilline

Structural Information

Molecular Formula
C27H33NO3
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C
InChI
InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1
InChIKey
GYSZYWSJZCKCBD-LXGUAGHKSA-N
Compound name
(1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

8
Patents

419.24603 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25331 205.0
[M+Na]+ 442.23525 212.8
[M-H]- 418.23875 209.0
[M+NH4]+ 437.27985 223.8
[M+K]+ 458.20919 205.5
[M+H-H2O]+ 402.24329 197.8
[M+HCOO]- 464.24423 209.5
[M+CH3COO]- 478.25988 212.4
[M+Na-2H]- 440.22070 205.5
[M]+ 419.24548 202.6
[M]- 419.24658 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.