CID 163101042

[(2s,3s,4r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2e)-octa-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]methylphosphonic acid

Structural Information

Molecular Formula
C30H48N7O16P3S
SMILES
CCCC=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)CP(=O)(O)O)O
InChI
InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6?,9-8+/t19-,20-,24-,25?,29?/m1/s1
InChIKey
YHRBHCTXYJGORE-QOBMWCJHSA-N
Compound name
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E)-octa-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.2091 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.21638 266.8
[M+Na]+ 910.19832 271.7
[M-H]- 886.20182 265.9
[M+NH4]+ 905.24292 267.7
[M+K]+ 926.17226 265.0
[M+H-H2O]+ 870.20636 250.2
[M+HCOO]- 932.20730 268.7
[M+CH3COO]- 946.22295 271.7
[M+Na-2H]- 908.18377 269.6
[M]+ 887.20855 269.8
[M]- 887.20965 269.8
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.