CID 502168

(4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-[[6-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]-6-oxo-hexanoyl]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-carboxylic acid

Structural Information

Molecular Formula
C46H68N6O8
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)O)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C46H68N6O8/c1-27-25-52(40(58)49-38(27)55)36-23-30(50-51-47)31(60-36)26-59-37(54)12-10-9-11-35(53)48-34-16-17-43(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/h13,25,29-34,36H,9-12,14-24,26H2,1-8H3,(H,48,53)(H,56,57)(H,49,55,58)/t29-,30-,31+,32-,33+,34-,36+,43-,44+,45+,46-/m0/s1
InChIKey
VDQQRKOMGRFPCF-OEHQDDGUSA-N
Compound name
(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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

832.5099 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.51718 273.7
[M+Na]+ 855.49912 277.7
[M-H]- 831.50262 272.3
[M+NH4]+ 850.54372 276.2
[M+K]+ 871.47306 267.3
[M+H-H2O]+ 815.50716 260.2
[M+HCOO]- 877.50810 277.2
[M+CH3COO]- 891.52375 304.6
[M+Na-2H]- 853.48457 302.4
[M]+ 832.50935 302.4
[M]- 832.51045 302.4
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.