CID 56843215

Einecs 289-006-4

Structural Information

Molecular Formula
C25H35NO5
SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(=O)COC(=O)C
InChI
InChI=1S/C25H35NO5/c1-14-26-25(21(29)13-30-15(2)27)22(31-14)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h5,17-20,22,28H,6-13H2,1-4H3/t17-,18+,19-,20-,22+,23-,24-,25+/m0/s1
InChIKey
QRCOTFQTHORJBL-YGHLUOAHSA-N
Compound name
[2-[(1R,2S,4R,8S,9S,12S,13R,16S)-16-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-8-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.25153 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.25881 204.8
[M+Na]+ 452.24075 211.0
[M+NH4]+ 447.28535 215.6
[M+K]+ 468.21469 204.4
[M-H]- 428.24425 205.7
[M+Na-2H]- 450.22620 203.8
[M]+ 429.25098 206.0
[M]- 429.25208 206.0
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.