CID 6450960

Retinoyl-azt

Structural Information

Molecular Formula
C30H39N5O5
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-])/C)/C
InChI
InChI=1S/C30H39N5O5/c1-19(12-13-23-21(3)11-8-14-30(23,5)6)9-7-10-20(2)15-27(36)39-18-25-24(33-34-31)16-26(40-25)35-17-22(4)28(37)32-29(35)38/h7,9-10,12-13,15,17,24-26H,8,11,14,16,18H2,1-6H3,(H,32,37,38)/b10-7+,13-12+,19-9+,20-15+/t24-,25+,26+/m0/s1
InChIKey
FNLXKGSFJRRFGO-CSQKMGDZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2951 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.30238 237.9
[M+Na]+ 572.28432 239.7
[M-H]- 548.28782 245.6
[M+NH4]+ 567.32892 241.5
[M+K]+ 588.25826 229.3
[M+H-H2O]+ 532.29236 232.1
[M+HCOO]- 594.29330 253.7
[M+CH3COO]- 608.30895 251.7
[M+Na-2H]- 570.26977 233.6
[M]+ 549.29455 235.1
[M]- 549.29565 235.1
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

No patent data available for this compound.