PubChemLite - Nsc19664 (C34H34N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=NC(=CC4=C(/C(=C(\C)/O)/C(=CC5=NC(=C2)C(=C5C)CCC(=O)O)N4)C)C(=C3C)C(=O)C)CCC(=O)O

InChI

InChI=1S/C34H34N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,38,40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11?,28-14?,29-12?,30-13?,34-20-

InChIKey

JJLNCEAYNRHLSK-WNBHBUQLSA-N

Compound name

3-[(13Z)-8-acetyl-18-(2-carboxyethyl)-13-(1-hydroxyethylidene)-3,7,12,17-tetramethyl-23H-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]+	595.25514	245.0
[M+Na]+	617.23708	251.7
[M-H]-	593.24058	242.5
[M+NH4]+	612.28168	251.4
[M+K]+	633.21102	248.9
[M+H-H2O]+	577.24512	246.7
[M+HCOO]-	639.24606	250.7
[M+CH3COO]-	653.26171	248.7
[M+Na-2H]-	615.22253	234.7
[M]+	594.24731	254.9
[M]-	594.24841	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.25514

245.0

[M+Na]+

617.23708

251.7

[M-H]-

593.24058

242.5

[M+NH4]+

612.28168

251.4

[M+K]+

633.21102

248.9

[M+H-H2O]+

577.24512

246.7

[M+HCOO]-

639.24606

250.7

[M+CH3COO]-

653.26171

248.7

[M+Na-2H]-

615.22253

234.7

[M]+

594.24731

254.9

[M]-

594.24841

254.9

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

Nsc19664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe