CID 90657932

Siroamide

Structural Information

Molecular Formula
C42H47N5O15
SMILES
C[C@@]1([C@@H](C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)[C@@]([C@@H]5CCC(=O)O)(C)CC(=O)O)N4)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)N
InChI
InChI=1S/C42H47N5O15/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(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
CILDBPLFPOROBX-ZTKUHGNGSA-N
Compound name
3-[(2S,3S,7S,8S)-8-(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-3,12,18-tris(carboxymethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

861.3069 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.31418 270.5
[M+Na]+ 884.29612 276.0
[M-H]- 860.29962 270.9
[M+NH4]+ 879.34072 272.3
[M+K]+ 900.27006 268.5
[M+H-H2O]+ 844.30416 247.3
[M+HCOO]- 906.30510 272.9
[M+CH3COO]- 920.32075 275.6
[M+Na-2H]- 882.28157 267.5
[M]+ 861.30635 291.3
[M]- 861.30745 291.3
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.