CID 46173178

Adp-d-glycero-beta-d-manno-heptose

Structural Information

Molecular Formula
C17H27N5O16P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N
InChI
InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
InChIKey
KMSFWBYFWSKGGR-FQBROAFUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

11
References

57
Patents

619.0928 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.10008 222.4
[M+Na]+ 642.08202 224.3
[M-H]- 618.08552 216.2
[M+NH4]+ 637.12662 221.5
[M+K]+ 658.05596 224.6
[M+H-H2O]+ 602.09006 209.8
[M+HCOO]- 664.09100 223.5
[M+CH3COO]- 678.10665 227.8
[M+Na-2H]- 640.06747 221.4
[M]+ 619.09225 216.0
[M]- 619.09335 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe