CID 45480639

Coenzyme alpha-f420-3(6-)

Structural Information

Molecular Formula
C34H43N6O21P
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=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/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
InChIKey
LALSYVIZWOHSSQ-LROHGRLLSA-N
Compound name
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.22186 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.22914 262.1
[M+Na]+ 925.21108 256.6
[M-H]- 901.21458 264.2
[M+NH4]+ 920.25568 261.2
[M+K]+ 941.18502 248.6
[M+H-H2O]+ 885.21912 240.6
[M+HCOO]- 947.22006 262.2
[M+CH3COO]- 961.23571 265.3
[M+Na-2H]- 923.19653 283.5
[M]+ 902.22131 276.6
[M]- 902.22241 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe