CID 448348

1,5-dihydrocoenzyme f420

Structural Information

Molecular Formula
C29H38N5O18P
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O
InChI
InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKey
IXPYGZIWHPPILV-NALJQGANSA-N
Compound name
(2S)-2-[[(4S)-4-carboxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(8-hydroxy-2,4-dioxo-1,5-dihydropyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

775.19495 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.202226 241.6
[M+Na]+ 798.184168 238.6
[M-H]- 774.187674 240.8
[M+NH4]+ 793.228773 240.9
[M+K]+ 814.158108 230.3
[M+H-H2O]+ 758.192210 221.6
[M+HCOO]- 820.193151 242.4
[M+CH3COO]- 834.208801 246.2
[M+Na-2H]- 796.169616 259.3
[M]+ 775.19440142 255.3
[M]- 775.19549858 255.3
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