CID 10373835

Mndteip

Structural Information

Molecular Formula
C48H57N12
SMILES
CCN1C=CN(C1=C2C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)C=C3)CC
InChI
InChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32,49H,9-16H2,1-8H3/q+3
InChIKey
MQWDDEMITRLFSY-UHFFFAOYSA-N
Compound name
5,10,20-tris(1,3-diethylimidazol-1-ium-2-yl)-15-(1,3-diethylimidazol-2-ylidene)-21H-porphyrin
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

84
Patents

801.4829 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.49018 234.7
[M+Na]+ 824.47212 238.6
[M-H]- 800.47562 246.8
[M+NH4]+ 819.51672 233.5
[M+K]+ 840.44606 226.2
[M+H-H2O]+ 784.48016 237.4
[M+HCOO]- 846.48110 241.6
[M+CH3COO]- 860.49675 237.1
[M+Na-2H]- 822.45757 222.6
[M]+ 801.48235 243.7
[M]- 801.48345 243.7
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

No patent data available for this compound.