PubChemLite - Dmpc cyclic urea 10 (C29H38N2O3)

Structural Information

Molecular Formula

SMILES

CC(=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC=C(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3)C

InChI

InChI=1S/C29H38N2O3/c1-21(2)15-17-30-25(19-23-11-7-5-8-12-23)27(32)28(33)26(20-24-13-9-6-10-14-24)31(29(30)34)18-16-22(3)4/h5-16,25-28,32-33H,17-20H2,1-4H3/t25-,26-,27+,28+/m1/s1

InChIKey

AJMLQZYOPGTFTI-VIJSPRBVSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(3-methylbut-2-enyl)-1,3-diazepan-2-one

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]+	463.29552	216.5
[M+Na]+	485.27746	218.3
[M-H]-	461.28096	220.8
[M+NH4]+	480.32206	220.5
[M+K]+	501.25140	216.6
[M+H-H2O]+	445.28550	206.2
[M+HCOO]-	507.28644	226.1
[M+CH3COO]-	521.30209	234.3
[M+Na-2H]-	483.26291	209.1
[M]+	462.28769	211.4
[M]-	462.28879	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.29552

216.5

[M+Na]+

485.27746

218.3

[M-H]-

461.28096

220.8

[M+NH4]+

480.32206

220.5

[M+K]+

501.25140

216.6

[M+H-H2O]+

445.28550

206.2

[M+HCOO]-

507.28644

226.1

[M+CH3COO]-

521.30209

234.3

[M+Na-2H]-

483.26291

209.1

[M]+

462.28769

211.4

[M]-

462.28879

211.4

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

Dmpc cyclic urea 10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe