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

0
Patents

644.1367 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.14398 220.1
[M+Na]+ 667.12592 220.6
[M-H]- 643.12942 217.6
[M+NH4]+ 662.17052 220.1
[M+K]+ 683.09986 210.0
[M+H-H2O]+ 627.13396 201.5
[M+HCOO]- 689.13490 222.2
[M+CH3COO]- 703.15055 260.7
[M+Na-2H]- 665.11137 233.1
[M]+ 644.13615 234.3
[M]- 644.13725 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

No patent data available for this compound.