CID 172407948

Altemicidin intermediate 3

Structural Information

Molecular Formula
C27H37N9O20P2S
SMILES
C1[C@H]2C(=CN(C=C2[C@@]([C@H]1O)(C(=O)O)NC(=O)CS(=O)(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C27H37N9O20P2S/c28-21-16-23(32-7-31-21)36(8-33-16)25-20(42)18(40)13(55-25)5-53-58(48,49)56-57(46,47)52-4-12-17(39)19(41)24(54-12)35-2-10(22(29)43)9-1-14(37)27(26(44)45,11(9)3-35)34-15(38)6-59(30,50)51/h2-3,7-9,12-14,17-20,24-25,37,39-42H,1,4-6H2,(H2,29,43)(H,34,38)(H,44,45)(H,46,47)(H,48,49)(H2,28,31,32)(H2,30,50,51)/t9-,12+,13+,14-,17+,18+,19+,20+,24+,25+,27+/m0/s1
InChIKey
HLBMZIBPRKXPSY-LBFKCWOPSA-N
Compound name
(4aR,6S,7R)-2-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-carbamoyl-6-hydroxy-7-[(2-sulfamoylacetyl)amino]-5,6-dihydro-4aH-cyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.1351 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.14238 264.3
[M+Na]+ 924.12432 268.2
[M-H]- 900.12782 263.1
[M+NH4]+ 919.16892 265.6
[M+K]+ 940.09826 272.5
[M+H-H2O]+ 884.13236 251.3
[M+HCOO]- 946.13330 266.2
[M+CH3COO]- 960.14895 269.1
[M+Na-2H]- 922.10977 264.8
[M]+ 901.13455 268.6
[M]- 901.13565 268.6
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.