CID 45480638

Coenzyme f420-1(4-)

Structural Information

Molecular Formula
C24H29N4O15P
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
InChI
InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/t10-,14-,16-,17+,19-/m0/s1
InChIKey
RSZBQCOVWYZBFJ-LADHFWMSSA-N
Compound name
(2S)-2-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

644.1367 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.143976 220.1
[M+Na]+ 667.125918 220.6
[M-H]- 643.129424 217.6
[M+NH4]+ 662.170523 220.1
[M+K]+ 683.099858 210.0
[M+H-H2O]+ 627.133960 201.5
[M+HCOO]- 689.134901 222.2
[M+CH3COO]- 703.150551 260.7
[M+Na-2H]- 665.111366 233.1
[M]+ 644.13615142 234.3
[M]- 644.13724858 234.3
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

patents stripe