PubChemLite - 77222-65-2 (C34H36N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C

InChI

InChI=1S/C34H36N4O5/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26/h7,12-15,20,35,38-39H,1,8-11H2,2-6H3,(H,40,41)(H,42,43)

InChIKey

YFPRKBHRSWJRBU-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	581.27583	244.0
[M+Na]+	603.25777	251.6
[M-H]-	579.26127	240.7
[M+NH4]+	598.30237	250.7
[M+K]+	619.23171	247.4
[M+H-H2O]+	563.26581	245.3
[M+HCOO]-	625.26675	250.4
[M+CH3COO]-	639.28240	247.7
[M+Na-2H]-	601.24322	234.5
[M]+	580.26800	253.7
[M]-	580.26910	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.27583

244.0

[M+Na]+

603.25777

251.6

[M-H]-

579.26127

240.7

[M+NH4]+

598.30237

250.7

[M+K]+

619.23171

247.4

[M+H-H2O]+

563.26581

245.3

[M+HCOO]-

625.26675

250.4

[M+CH3COO]-

639.28240

247.7

[M+Na-2H]-

601.24322

234.5

[M]+

580.26800

253.7

[M]-

580.26910

253.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

77222-65-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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