PubChemLite - Dmg-dmdot (C25H30N4O8)

Structural Information

Molecular Formula

SMILES

CN(C)CC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C=C1)O

InChI

InChI=1S/C25H30N4O8/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31/h5-6,11-12,18,31-32,35,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30)/t11-,12-,18-,25-/m0/s1

InChIKey

BRQYIHCOFGHHNC-CLPWGHEBSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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]+	515.21364	212.9
[M+Na]+	537.19558	216.4
[M-H]-	513.19908	214.9
[M+NH4]+	532.24018	221.2
[M+K]+	553.16952	217.5
[M+H-H2O]+	497.20362	206.4
[M+HCOO]-	559.20456	222.6
[M+CH3COO]-	573.22021	262.7
[M+Na-2H]-	535.18103	250.6
[M]+	514.20581	212.6
[M]-	514.20691	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21364

212.9

[M+Na]+

537.19558

216.4

[M-H]-

513.19908

214.9

[M+NH4]+

532.24018

221.2

[M+K]+

553.16952

217.5

[M+H-H2O]+

497.20362

206.4

[M+HCOO]-

559.20456

222.6

[M+CH3COO]-

573.22021

262.7

[M+Na-2H]-

535.18103

250.6

[M]+

514.20581

212.6

[M]-

514.20691

212.6

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

Dmg-dmdot

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe