CID 118551244

Bocodepsin

Structural Information

Molecular Formula
C26H39N5O6S2
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

compound 2d structure
2
Annotation Hits

1
References

19
Patents

581.2342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.24148 227.4
[M+Na]+ 604.22342 228.5
[M+NH4]+ 599.26802 226.7
[M+K]+ 620.19736 225.2
[M-H]- 580.22692 223.1
[M+Na-2H]- 602.20887 222.6
[M]+ 581.23365 226.0
[M]- 581.23475 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe