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

20
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 230.3
[M+Na]+ 604.22342 231.7
[M-H]- 580.22692 222.2
[M+NH4]+ 599.26802 228.3
[M+K]+ 620.19736 227.5
[M+H-H2O]+ 564.23146 230.6
[M+HCOO]- 626.23240 221.0
[M+CH3COO]- 640.24805 244.8
[M+Na-2H]- 602.20887 221.4
[M]+ 581.23365 226.7
[M]- 581.23475 226.7
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