PubChemLite - Dolastatin i (C24H32N6O5S)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(=C(O2)C)C(=O)NC(C3=NC(CO3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C)C(C)C

InChI

InChI=1S/C24H32N6O5S/c1-7-11(4)17-23-30-18(13(6)35-23)21(33)28-16(10(2)3)22-26-14(8-34-22)19(31)25-12(5)24-27-15(9-36-24)20(32)29-17/h9-12,14,16-17H,7-8H2,1-6H3,(H,25,31)(H,28,33)(H,29,32)

InChIKey

RENDPYCTOXQSHL-UHFFFAOYSA-N

Compound name

4-butan-2-yl-7,18-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-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]+	517.22278	221.1
[M+Na]+	539.20472	229.4
[M-H]-	515.20822	216.7
[M+NH4]+	534.24932	224.0
[M+K]+	555.17866	228.0
[M+H-H2O]+	499.21276	222.8
[M+HCOO]-	561.21370	218.0
[M+CH3COO]-	575.22935	225.1
[M+Na-2H]-	537.19017	211.5
[M]+	516.21495	224.9
[M]-	516.21605	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22278

221.1

[M+Na]+

539.20472

229.4

[M-H]-

515.20822

216.7

[M+NH4]+

534.24932

224.0

[M+K]+

555.17866

228.0

[M+H-H2O]+

499.21276

222.8

[M+HCOO]-

561.21370

218.0

[M+CH3COO]-

575.22935

225.1

[M+Na-2H]-

537.19017

211.5

[M]+

516.21495

224.9

[M]-

516.21605

224.9

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

Dolastatin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe