Ns00073781 (C33H36N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C3C(=CO)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C([C@@H]1C=C)N2)C)CCC(=O)O)N4)CCC(=O)O)C)C

InChI

InChI=1S/C33H36N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,20,34-38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/t20-/m1/s1

InChIKey

LLSBOQLLSNYLLC-HXUWFJFHSA-N

Compound name

3-[(13R)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-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]+	569.275826	240.4
[M+Na]+	591.257768	247.7
[M-H]-	567.261274	234.6
[M+NH4]+	586.302373	246.6
[M+K]+	607.231708	241.5
[M+H-H2O]+	551.265810	242.2
[M+HCOO]-	613.266751	244.2
[M+CH3COO]-	627.282401	243.2
[M+Na-2H]-	589.243216	231.0
[M]+	568.26800142	245.5
[M]-	568.26909858	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.275826

240.4

[M+Na]+

591.257768

247.7

[M-H]-

567.261274

234.6

[M+NH4]+

586.302373

246.6

[M+K]+

607.231708

241.5

[M+H-H2O]+

551.265810

242.2

[M+HCOO]-

613.266751

244.2

[M+CH3COO]-

627.282401

243.2

[M+Na-2H]-

589.243216

231.0

[M]+

568.26800142

245.5

[M]-

568.26909858

245.5

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

Ns00073781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe