CID 25245614

Precorrin-3a

Structural Information

Molecular Formula
C43H50N4O16
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O
InChI
InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44-46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,31-16?,41-19-/t24-,25-,42+,43+/m1/s1
InChIKey
VNBNVFSXZUYRKF-NKYBYDICSA-N
Compound name
3-[(1Z,2S,3S,7S,8S,9Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8,10-trimethyl-2,7,15,21,23,24-hexahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

878.3222 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.32948 286.8
[M+Na]+ 901.31142 293.6
[M+NH4]+ 896.35602 291.3
[M+K]+ 917.28536 291.2
[M-H]- 877.31492 287.1
[M+Na-2H]- 899.29687 289.7
[M]+ 878.32165 290.1
[M]- 878.32275 290.1
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

patents stripe