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 272.9
[M+Na]+ 901.31142 277.4
[M-H]- 877.31492 272.7
[M+NH4]+ 896.35602 274.0
[M+K]+ 917.28536 270.0
[M+H-H2O]+ 861.31946 250.1
[M+HCOO]- 923.32040 274.6
[M+CH3COO]- 937.33605 277.3
[M+Na-2H]- 899.29687 268.6
[M]+ 878.32165 288.7
[M]- 878.32275 288.7
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