CID 23724674

Cobalt-precorrin-5a

Structural Information

Molecular Formula
C45H54N4O16
SMILES
CC1C23C4=C([C@@](C(=CC5=N[C@@](CC6=C([C@](C(=N6)/C=C(\N2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C5CCC(=O)O)CC(=O)O)C)N4)(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C45H54N4O16/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21/h16-17,21,24,47,49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-17-,30-16?/t21?,24-,41-,42+,43+,44+,45?/m1/s1
InChIKey
XPHDHTIAWNQEHH-JPVZHQDCSA-N
Compound name
3-[(4R,10S,14S,16Z,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,25,26,27-tetrazahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5,7(26),8,12,15(25),16-heptaen-18-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

906.35345 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.36073 270.3
[M+Na]+ 929.34267 274.2
[M-H]- 905.34617 269.8
[M+NH4]+ 924.38727 271.1
[M+K]+ 945.31661 264.8
[M+H-H2O]+ 889.35071 251.2
[M+HCOO]- 951.35165 271.9
[M+CH3COO]- 965.36730 274.7
[M+Na-2H]- 927.32812 268.2
[M]+ 906.35290 282.5
[M]- 906.35400 282.5
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.