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 262.3
[M+Na]+ 924.12432 270.4
[M+NH4]+ 919.16892 267.4
[M+K]+ 940.09826 268.1
[M-H]- 900.12782 262.1
[M+Na-2H]- 922.10977 266.5
[M]+ 901.13455 265.9
[M]- 901.13565 265.9
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.