PubChemLite - Dendroamide b (C21H24N6O4S3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)CCSC)C

InChI

InChI=1S/C21H24N6O4S3/c1-9-19-27-15(11(3)31-19)18(30)23-10(2)20-25-14(7-33-20)17(29)24-12(5-6-32-4)21-26-13(8-34-21)16(28)22-9/h7-10,12H,5-6H2,1-4H3,(H,22,28)(H,23,30)(H,24,29)/t9-,10-,12-/m1/s1

InChIKey

AERWTVOXUHXGAE-CKYFFXLPSA-N

Compound name

(4R,11R,18R)-4,7,11-trimethyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

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]+	521.10938	207.7
[M+Na]+	543.09132	220.2
[M-H]-	519.09482	202.7
[M+NH4]+	538.13592	213.7
[M+K]+	559.06526	216.4
[M+H-H2O]+	503.09936	213.3
[M+HCOO]-	565.10030	202.2
[M+CH3COO]-	579.11595	213.1
[M+Na-2H]-	541.07677	203.4
[M]+	520.10155	213.7
[M]-	520.10265	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10938

207.7

[M+Na]+

543.09132

220.2

[M-H]-

519.09482

202.7

[M+NH4]+

538.13592

213.7

[M+K]+

559.06526

216.4

[M+H-H2O]+

503.09936

213.3

[M+HCOO]-

565.10030

202.2

[M+CH3COO]-

579.11595

213.1

[M+Na-2H]-

541.07677

203.4

[M]+

520.10155

213.7

[M]-

520.10265

213.7

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

Dendroamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe