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 283.3
[M+Na]+ 883.31212 290.8
[M+NH4]+ 878.35672 288.7
[M+K]+ 899.28606 286.9
[M-H]- 859.31562 284.5
[M+Na-2H]- 881.29757 286.3
[M]+ 860.32235 287.5
[M]- 860.32345 287.5
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.