CID 24771769

Precorrin-8x

Structural Information

Molecular Formula
C45H60N4O14
SMILES
CC1C2=N[C@@](CC3=N/C(=C(\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
InChIKey
IGCZFSMEIXUSJY-FKUSVXTQSA-N
Compound name
3-[(1R,2S,3S,5Z,7S,8S,11S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethyl-3,8,10,15,18,19-hexahydrocorrin-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

33
Patents

880.4106 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.41788 278.4
[M+Na]+ 903.39982 281.9
[M+NH4]+ 898.44442 280.9
[M+K]+ 919.37376 281.7
[M-H]- 879.40332 276.4
[M+Na-2H]- 901.38527 279.7
[M]+ 880.41005 279.6
[M]- 880.41115 279.6
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