CID 25210326

Coenzyme f430

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 281.4
[M+Na]+ 871.34847 284.5
[M-H]- 847.35197 277.3
[M+NH4]+ 866.39307 281.0
[M+K]+ 887.32241 281.9
[M+H-H2O]+ 831.35651 260.0
[M+HCOO]- 893.35745 281.5
[M+CH3COO]- 907.37310 284.0
[M+Na-2H]- 869.33392 271.0
[M]+ 848.35870 290.3
[M]- 848.35980 290.3
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.