CID 99569657

Einecs 244-306-4

Structural Information

Molecular Formula
C25H33NO5
SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)C(=O)COC(=O)C
InChI
InChI=1S/C25H33NO5/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/h11,18-20,22H,5-10,12-13H2,1-4H3/t18-,19+,20+,22-,23+,24+,25-/m1/s1
InChIKey
VVMRUTPNARVFIR-WFTCPIGBSA-N
Compound name
[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,17-dien-8-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.23587 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.24315 203.0
[M+Na]+ 450.22509 208.8
[M-H]- 426.22859 207.4
[M+NH4]+ 445.26969 223.1
[M+K]+ 466.19903 204.9
[M+H-H2O]+ 410.23313 196.7
[M+HCOO]- 472.23407 208.9
[M+CH3COO]- 486.24972 210.6
[M+Na-2H]- 448.21054 200.8
[M]+ 427.23532 202.5
[M]- 427.23642 202.5
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.