PubChemLite - Dolastatin e (C21H26N6O4S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(=CO3)C(=O)NC(C4=NC(CS4)C(=O)N1)C)C

InChI

InChI=1S/C21H26N6O4S2/c1-5-9(2)15-21-26-13(8-33-21)17(29)22-10(3)19-24-12(6-31-19)16(28)23-11(4)20-25-14(7-32-20)18(30)27-15/h6,8-11,14-15H,5,7H2,1-4H3,(H,22,29)(H,23,28)(H,27,30)

InChIKey

VSGYUYYHFCZFRA-UHFFFAOYSA-N

Compound name

18-butan-2-yl-4,11-dimethyl-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),19(22)-pentaene-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]+	491.15298	206.4
[M+Na]+	513.13492	216.6
[M-H]-	489.13842	201.3
[M+NH4]+	508.17952	212.6
[M+K]+	529.10886	214.1
[M+H-H2O]+	473.14296	209.7
[M+HCOO]-	535.14390	202.5
[M+CH3COO]-	549.15955	211.6
[M+Na-2H]-	511.12037	199.9
[M]+	490.14515	210.0
[M]-	490.14625	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15298

206.4

[M+Na]+

513.13492

216.6

[M-H]-

489.13842

201.3

[M+NH4]+

508.17952

212.6

[M+K]+

529.10886

214.1

[M+H-H2O]+

473.14296

209.7

[M+HCOO]-

535.14390

202.5

[M+CH3COO]-

549.15955

211.6

[M+Na-2H]-

511.12037

199.9

[M]+

490.14515

210.0

[M]-

490.14625

210.0

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

Dolastatin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe