CID 495509

Nsc656913

Structural Information

Molecular Formula
C21H29N3O11
SMILES
CC1(OC2[C@H](OC3C(C2O1)OC(O3)(C)C)C4N(C5C(CO4)OC(C5O)N6C=CC(=O)NC6=O)O)C
InChI
InChI=1S/C21H29N3O11/c1-20(2)32-12-13(33-20)15-18(35-21(3,4)34-15)31-14(12)17-24(28)10-8(7-29-17)30-16(11(10)26)23-6-5-9(25)22-19(23)27/h5-6,8,10-18,26,28H,7H2,1-4H3,(H,22,25,27)/t8?,10?,11?,12?,13?,14-,15?,16?,17?,18?/m0/s1
InChIKey
HQDBBXBUVHMGHC-AZBLHFGGSA-N
Compound name
1-[1,7-dihydroxy-2-[(8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1802 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.18748 194.9
[M+Na]+ 522.16942 193.1
[M-H]- 498.17292 187.8
[M+NH4]+ 517.21402 194.5
[M+K]+ 538.14336 202.9
[M+H-H2O]+ 482.17746 194.9
[M+HCOO]- 544.17840 197.1
[M+CH3COO]- 558.19405 201.9
[M+Na-2H]- 520.15487 203.2
[M]+ 499.17965 194.1
[M]- 499.18075 194.1
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.