PubChemLite - Milademetan (C30H34Cl2FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)N[C@@H]4CC[C@H](OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C

InChI

InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1

InChIKey

RYAYYVTWKAOAJF-QISPRATLSA-N

Compound name

None

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]+	618.20448	239.0
[M+Na]+	640.18642	244.5
[M-H]-	616.18992	244.8
[M+NH4]+	635.23102	245.6
[M+K]+	656.16036	237.5
[M+H-H2O]+	600.19446	229.1
[M+HCOO]-	662.19540	233.0
[M+CH3COO]-	676.21105	241.7
[M+Na-2H]-	638.17187	230.9
[M]+	617.19665	232.5
[M]-	617.19775	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.20448

239.0

[M+Na]+

640.18642

244.5

[M-H]-

616.18992

244.8

[M+NH4]+

635.23102

245.6

[M+K]+

656.16036

237.5

[M+H-H2O]+

600.19446

229.1

[M+HCOO]-

662.19540

233.0

[M+CH3COO]-

676.21105

241.7

[M+Na-2H]-

638.17187

230.9

[M]+

617.19665

232.5

[M]-

617.19775

232.5

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

Milademetan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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