PubChemLite - 78010-16-9 (C51H82N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C51H82N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-49(55)59-43-33-41-53-51(57)45-35-29-31-37-47(45)61-60-46-36-30-28-34-44(46)50(56)52-40-32-42-58-48(54)38-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31,34-37H,3-27,32-33,38-43H2,1-2H3,(H,52,56)(H,53,57)

InChIKey

PLAPZBREYXTKCF-UHFFFAOYSA-N

Compound name

3-[[2-[[2-(3-pentadecanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl hexadecanoate

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]+	883.56868	311.9
[M+Na]+	905.55062	318.4
[M-H]-	881.55412	297.5
[M+NH4]+	900.59522	315.8
[M+K]+	921.52456	318.6
[M+H-H2O]+	865.55866	312.6
[M+HCOO]-	927.55960	313.4
[M+CH3COO]-	941.57525	312.7
[M+Na-2H]-	903.53607	290.9
[M]+	882.56085	310.4
[M]-	882.56195	310.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.56868

311.9

[M+Na]+

905.55062

318.4

[M-H]-

881.55412

297.5

[M+NH4]+

900.59522

315.8

[M+K]+

921.52456

318.6

[M+H-H2O]+

865.55866

312.6

[M+HCOO]-

927.55960

313.4

[M+CH3COO]-

941.57525

312.7

[M+Na-2H]-

903.53607

290.9

[M]+

882.56085

310.4

[M]-

882.56195

310.4

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

78010-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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