CID 126843469

Ni-sirohydrochlorin a,c-diamide

Structural Information

Molecular Formula
C42H48N6O14
SMILES
C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)N)CCC(=O)O)CC(=O)N
InChI
InChI=1S/C42H48N6O14/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,41+,42+/m1/s1
InChIKey
PKAFXQVSWHCLAI-ZTKUHGNGSA-N
Compound name
3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

860.3229 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.33018 274.7
[M+Na]+ 883.31212 280.1
[M-H]- 859.31562 274.9
[M+NH4]+ 878.35672 276.6
[M+K]+ 899.28606 273.6
[M+H-H2O]+ 843.32016 251.2
[M+HCOO]- 905.32110 277.0
[M+CH3COO]- 919.33675 279.6
[M+Na-2H]- 881.29757 273.5
[M]+ 860.32235 297.6
[M]- 860.32345 297.6
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.