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]+ 430.258806 204.8
[M+Na]+ 452.240748 210.0
[M-H]- 428.244254 207.8
[M+NH4]+ 447.285353 224.2
[M+K]+ 468.214688 205.9
[M+H-H2O]+ 412.248790 198.8
[M+HCOO]- 474.249731 208.9
[M+CH3COO]- 488.265381 211.7
[M+Na-2H]- 450.226196 202.2
[M]+ 429.25098142 203.4
[M]- 429.25207858 203.4
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.