Bocodepsin (C26H39N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCC2=NC(=CS2)C(=O)NC(C(=O)N1)(C)C)/C=C/CCSC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C26H39N5O6S2/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33)/b9-7+/t16-,20+,21+/m1/s1

InChIKey

YBLKKAYDPCHCJG-IQGTVIFDSA-N

Compound name

S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] (2S)-2-amino-3-methylbutanethioate

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]+	582.241476	230.3
[M+Na]+	604.223418	231.7
[M-H]-	580.226924	222.2
[M+NH4]+	599.268023	228.3
[M+K]+	620.197358	227.5
[M+H-H2O]+	564.231460	230.6
[M+HCOO]-	626.232401	221.0
[M+CH3COO]-	640.248051	244.8
[M+Na-2H]-	602.208866	221.4
[M]+	581.23365142	226.7
[M]-	581.23474858	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.241476

230.3

[M+Na]+

604.223418

231.7

[M-H]-

580.226924

222.2

[M+NH4]+

599.268023

228.3

[M+K]+

620.197358

227.5

[M+H-H2O]+

564.231460

230.6

[M+HCOO]-

626.232401

221.0

[M+CH3COO]-

640.248051

244.8

[M+Na-2H]-

602.208866

221.4

[M]+

581.23365142

226.7

[M]-

581.23474858

226.7

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

Bocodepsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe