CID 502169

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

Structural Information

Molecular Formula
C47H70N6O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCC(=O)N[C@H]3CC[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/C47H70N6O8/c1-28-26-53(41(58)50-39(28)56)37-24-31(51-52-48)32(61-37)27-60-38(55)13-11-10-12-36(54)49-35-17-18-44(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/h14,26,30-35,37H,10-13,15-25,27H2,1-9H3,(H,49,54)(H,50,56,58)/t30-,31-,32+,33-,34+,35-,37+,44-,45+,46+,47-/m0/s1
InChIKey
CCUBWLIOPDJPHV-DVGFXAJRSA-N
Compound name
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

846.5255 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.53278 276.4
[M+Na]+ 869.51472 280.6
[M-H]- 845.51822 275.3
[M+NH4]+ 864.55932 278.9
[M+K]+ 885.48866 269.4
[M+H-H2O]+ 829.52276 263.0
[M+HCOO]- 891.52370 279.9
[M+CH3COO]- 905.53935 307.9
[M+Na-2H]- 867.50017 305.1
[M]+ 846.52495 305.3
[M]- 846.52605 305.3
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.