CID 9579090

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

Structural Information

Molecular Formula
C47H68N6O9
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)OC)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C47H68N6O9/c1-28-26-53(41(58)49-39(28)56)36-24-31(50-52-48)32(61-36)27-60-37(54)12-10-11-13-38(55)62-51-35-17-18-44(6)33(43(35,4)5)16-19-46(8)34(44)15-14-29-30-25-42(2,3)20-22-47(30,40(57)59-9)23-21-45(29,46)7/h14,26,30-34,36H,10-13,15-25,27H2,1-9H3,(H,49,56,58)/b51-35+/t30-,31-,32+,33-,34+,36+,44-,45+,46+,47-/m0/s1
InChIKey
ROGDSOLKIJOZDJ-IKJLRUESSA-N
Compound name
6-O-[(E)-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-ylidene]amino] 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

860.50476 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.51204 276.9
[M+Na]+ 883.49398 280.7
[M-H]- 859.49748 275.9
[M+NH4]+ 878.53858 279.2
[M+K]+ 899.46792 268.9
[M+H-H2O]+ 843.50202 263.6
[M+HCOO]- 905.50296 280.2
[M+CH3COO]- 919.51861 310.4
[M+Na-2H]- 881.47943 305.1
[M]+ 860.50421 304.9
[M]- 860.50531 304.9
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.