CID 9916058

Exherin

Structural Information

Molecular Formula
C22H34N8O6S2
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C
InChI
InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1
InChIKey
FQVLRGLGWNWPSS-BXBUPLCLSA-N
Compound name
(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

2128
Patents

570.2043 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21158 214.3
[M+Na]+ 593.19352 214.3
[M+NH4]+ 588.23812 210.6
[M+K]+ 609.16746 215.2
[M-H]- 569.19702 210.2
[M+Na-2H]- 591.17897 210.7
[M]+ 570.20375 212.2
[M]- 570.20485 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe