CID 52940213

Succinylo-toyocamycin phosphate

Structural Information

Molecular Formula
C16H18N5O11P
SMILES
C1=C(C2=C(N=CN=C2N1[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O)C#N
InChI
InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/t7?,8-,11-,12-,15+/m1/s1
InChIKey
MQSLUNXYBIVDLF-NRRWQYMBSA-N
Compound name
2-[[5-cyano-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

487.07404 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.08132 225.1
[M+Na]+ 510.06326 226.6
[M-H]- 486.06676 215.3
[M+NH4]+ 505.10786 223.5
[M+K]+ 526.03720 225.2
[M+H-H2O]+ 470.07130 209.3
[M+HCOO]- 532.07224 225.5
[M+CH3COO]- 546.08789 236.9
[M+Na-2H]- 508.04871 227.1
[M]+ 487.07349 228.6
[M]- 487.07459 228.6
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.