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

2
Patents

526.18286 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19014 225.8
[M+Na]+ 549.17208 229.0
[M-H]- 525.17558 215.9
[M+NH4]+ 544.21668 226.7
[M+K]+ 565.14602 227.4
[M+H-H2O]+ 509.18012 216.5
[M+HCOO]- 571.18106 226.1
[M+CH3COO]- 585.19671 241.2
[M+Na-2H]- 547.15753 215.3
[M]+ 526.18231 226.0
[M]- 526.18341 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