PubChemLite - Carmabin b (C40H59N5O7)

Structural Information

Molecular Formula

SMILES

CC(CCCCC(=O)C)CC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N(C)C(C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N

InChI

InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)

InChIKey

FZTCTTODSSJQQB-UHFFFAOYSA-N

Compound name

N-[1-[[1-[[1-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2,4-trimethyl-9-oxodecanamide

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]+	722.44875	246.0
[M+Na]+	744.43069	269.8
[M-H]-	720.43419	265.7
[M+NH4]+	739.47529	272.6
[M+K]+	760.40463	265.3
[M+H-H2O]+	704.43873	255.6
[M+HCOO]-	766.43967	229.6
[M+CH3COO]-	780.45532	307.5
[M+Na-2H]-	742.41614	243.6
[M]+	721.44092	241.4
[M]-	721.44202	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.44875

246.0

[M+Na]+

744.43069

269.8

[M-H]-

720.43419

265.7

[M+NH4]+

739.47529

272.6

[M+K]+

760.40463

265.3

[M+H-H2O]+

704.43873

255.6

[M+HCOO]-

766.43967

229.6

[M+CH3COO]-

780.45532

307.5

[M+Na-2H]-

742.41614

243.6

[M]+

721.44092

241.4

[M]-

721.44202

241.4

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

Carmabin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe