CID 25210326

Coenzyme f430(5-)

Structural Information

Molecular Formula
C42H52N6O13
SMILES
C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)C(=C7[C@H]([C@@H](C(=N7)C=C([C@H]2CCC(=O)O)N3)CC(=O)O)CCC(=O)O)C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O
InChI
InChI=1S/C42H52N6O13/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27/h13,18-23,25,27,47H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-/m0/s1
InChIKey
RJAIVSHCCVSSHH-HKBAJJOCSA-N
Compound name
3-[(1S,3S,4S,5S,8R,11S,17S,18S,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19(28),20-pentaen-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

0
Patents

848.35925 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.36653 280.4
[M+Na]+ 871.34847 285.8
[M+NH4]+ 866.39307 283.8
[M+K]+ 887.32241 285.0
[M-H]- 847.35197 279.6
[M+Na-2H]- 869.33392 277.9
[M]+ 848.35870 282.6
[M]- 848.35980 282.6
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.