PubChemLite - Milveterol (C25H29N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](CNC2=CC=C(C=C2)CCNC[C@@H](C3=CC(=C(C=C3)O)NC=O)O)O

InChI

InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1

InChIKey

BMKINZUHKYLSKI-DQEYMECFSA-N

Compound name

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]phenyl]formamide

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]+	436.22310	202.6
[M+Na]+	458.20504	203.2
[M-H]-	434.20854	207.2
[M+NH4]+	453.24964	207.9
[M+K]+	474.17898	197.8
[M+H-H2O]+	418.21308	192.0
[M+HCOO]-	480.21402	221.8
[M+CH3COO]-	494.22967	232.6
[M+Na-2H]-	456.19049	203.5
[M]+	435.21527	200.1
[M]-	435.21637	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.22310

202.6

[M+Na]+

458.20504

203.2

[M-H]-

434.20854

207.2

[M+NH4]+

453.24964

207.9

[M+K]+

474.17898

197.8

[M+H-H2O]+

418.21308

192.0

[M+HCOO]-

480.21402

221.8

[M+CH3COO]-

494.22967

232.6

[M+Na-2H]-

456.19049

203.5

[M]+

435.21527

200.1

[M]-

435.21637

200.1

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

Milveterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe