PubChemLite - Nsc20098 (C36H38N4O6)

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)OC)N4)C)C(=C3C)C(=O)C)CCC(=O)OC

InChI

InChI=1S/C36H38N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,40,42H,9-12H2,1-8H3/b25-13?,30-16?,31-14?,32-15?,36-22-

InChIKey

OBXOKWVEHMQDLZ-UQOVXMQRSA-N

Compound name

methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate

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]+	623.28638	253.3
[M+Na]+	645.26832	260.0
[M-H]-	621.27182	252.7
[M+NH4]+	640.31292	259.9
[M+K]+	661.24226	257.7
[M+H-H2O]+	605.27636	254.0
[M+HCOO]-	667.27730	261.0
[M+CH3COO]-	681.29295	260.9
[M+Na-2H]-	643.25377	242.4
[M]+	622.27855	266.5
[M]-	622.27965	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.28638

253.3

[M+Na]+

645.26832

260.0

[M-H]-

621.27182

252.7

[M+NH4]+

640.31292

259.9

[M+K]+

661.24226

257.7

[M+H-H2O]+

605.27636

254.0

[M+HCOO]-

667.27730

261.0

[M+CH3COO]-

681.29295

260.9

[M+Na-2H]-

643.25377

242.4

[M]+

622.27855

266.5

[M]-

622.27965

266.5

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

Nsc20098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe