PubChemLite - Tripaba panthenol (C30H34N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(COC(=O)C1=CC=C(C=C1)N)[C@H](C(=O)NCCCOC(=O)C2=CC=C(C=C2)N)OC(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C30H34N4O7/c1-30(2,18-40-28(37)20-6-12-23(32)13-7-20)25(41-29(38)21-8-14-24(33)15-9-21)26(35)34-16-3-17-39-27(36)19-4-10-22(31)11-5-19/h4-15,25H,3,16-18,31-33H2,1-2H3,(H,34,35)/t25-/m0/s1

InChIKey

ODWBIPXDNXPGLT-VWLOTQADSA-N

Compound name

3-[[(2R)-2,4-bis[(4-aminobenzoyl)oxy]-3,3-dimethylbutanoyl]amino]propyl 4-aminobenzoate

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]+	563.25002	234.0
[M+Na]+	585.23196	232.3
[M-H]-	561.23546	240.8
[M+NH4]+	580.27656	234.6
[M+K]+	601.20590	232.1
[M+H-H2O]+	545.24000	222.4
[M+HCOO]-	607.24094	251.6
[M+CH3COO]-	621.25659	263.1
[M+Na-2H]-	583.21741	230.1
[M]+	562.24219	234.4
[M]-	562.24329	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25002

234.0

[M+Na]+

585.23196

232.3

[M-H]-

561.23546

240.8

[M+NH4]+

580.27656

234.6

[M+K]+

601.20590

232.1

[M+H-H2O]+

545.24000

222.4

[M+HCOO]-

607.24094

251.6

[M+CH3COO]-

621.25659

263.1

[M+Na-2H]-

583.21741

230.1

[M]+

562.24219

234.4

[M]-

562.24329

234.4

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

Tripaba panthenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe