PubChemLite - Schembl2620721 (C29H38N4O7)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CNC5CCCC5)N(C)C

InChI

InChI=1S/C29H38N4O7/c1-32(2)18-11-14(12-31-15-7-5-6-8-15)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(13)24(20)35/h11,13,15,17,22,31,34-35,38,40H,5-10,12H2,1-4H3,(H2,30,39)/t13-,17-,22-,29-/m0/s1

InChIKey

QISJQWLQQLVGIG-PYDSOPTGSA-N

Compound name

(4S,4aS,5aR,12aR)-9-[(cyclopentylamino)methyl]-4,7-bis(dimethylamino)-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]+	555.28133	224.6
[M+Na]+	577.26327	226.3
[M-H]-	553.26677	229.1
[M+NH4]+	572.30787	232.9
[M+K]+	593.23721	225.5
[M+H-H2O]+	537.27131	218.3
[M+HCOO]-	599.27225	232.7
[M+CH3COO]-	613.28790	269.9
[M+Na-2H]-	575.24872	261.1
[M]+	554.27350	221.6
[M]-	554.27460	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.28133

224.6

[M+Na]+

577.26327

226.3

[M-H]-

553.26677

229.1

[M+NH4]+

572.30787

232.9

[M+K]+

593.23721

225.5

[M+H-H2O]+

537.27131

218.3

[M+HCOO]-

599.27225

232.7

[M+CH3COO]-

613.28790

269.9

[M+Na-2H]-

575.24872

261.1

[M]+

554.27350

221.6

[M]-

554.27460

221.6

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

Schembl2620721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe