CID 9579089

3-[6-o-(azidothymidine-5'-yl)-(5-carboxy-1-oxopentyloxyimino)]-olean-12-en-28-oic acid

Structural Information

Molecular Formula
C46H66N6O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCC(=O)O/N=C/3\CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C46H66N6O9/c1-27-25-52(40(58)48-38(27)55)35-23-30(49-51-47)31(60-35)26-59-36(53)11-9-10-12-37(54)61-50-34-16-17-43(6)32(42(34,4)5)15-18-45(8)33(43)14-13-28-29-24-41(2,3)19-21-46(29,39(56)57)22-20-44(28,45)7/h13,25,29-33,35H,9-12,14-24,26H2,1-8H3,(H,56,57)(H,48,55,58)/b50-34+/t29-,30-,31+,32-,33+,35+,43-,44+,45+,46-/m0/s1
InChIKey
KOAAFJDQRWNGSO-LHTSEJQFSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-10-[6-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-6-oxohexanoyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

846.48914 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.49642 274.2
[M+Na]+ 869.47836 277.9
[M-H]- 845.48186 273.0
[M+NH4]+ 864.52296 276.5
[M+K]+ 885.45230 266.9
[M+H-H2O]+ 829.48640 260.9
[M+HCOO]- 891.48734 277.6
[M+CH3COO]- 905.50299 307.1
[M+Na-2H]- 867.46381 302.5
[M]+ 846.48859 302.1
[M]- 846.48969 302.1
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.