CID 91801161

[(2r,3s,4s)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraen-8-yl)pentyl] dihydrogen phosphate

Structural Information

Molecular Formula
C22H31N4O9P
SMILES
CC1=CC2=C3C(=C1C)C(CCN3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)(C)C
InChI
InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,18,27-29H,5-6,8-9H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t13-,14+,18-/m0/s1
InChIKey
GLNFBGKHGHVPRL-IYOUNJFTSA-N
Compound name
[(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraen-8-yl)pentyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

526.18286 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.190136 225.8
[M+Na]+ 549.172078 229.0
[M-H]- 525.175584 215.9
[M+NH4]+ 544.216683 226.7
[M+K]+ 565.146018 227.4
[M+H-H2O]+ 509.180120 216.5
[M+HCOO]- 571.181061 226.1
[M+CH3COO]- 585.196711 241.2
[M+Na-2H]- 547.157526 215.3
[M]+ 526.18231142 226.0
[M]- 526.18340858 226.0
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

patents stripe