CID 509737

Schembl13480136

Structural Information

Molecular Formula
C30H32N6O7S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC=NO5
InChI
InChI=1S/C30H32N6O7S3/c1-19(2)15-36(16-25(37)24(12-20-6-4-3-5-7-20)34-30(39)42-17-21-14-31-18-44-21)46(40,41)22-8-9-23-27(13-22)45-29(33-23)35-28(38)26-10-11-32-43-26/h3-11,13-14,18-19,24-25,37H,12,15-17H2,1-2H3,(H,34,39)(H,33,35,38)/t24-,25+/m0/s1
InChIKey
KFIVOCOCDWQBRW-LOSJGSFVSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(1,2-oxazole-5-carbonylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

684.1495 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.15678 247.4
[M+Na]+ 707.13872 249.5
[M-H]- 683.14222 258.3
[M+NH4]+ 702.18332 247.4
[M+K]+ 723.11266 248.6
[M+H-H2O]+ 667.14676 243.2
[M+HCOO]- 729.14770 253.0
[M+CH3COO]- 743.16335 266.8
[M+Na-2H]- 705.12417 250.0
[M]+ 684.14895 257.7
[M]- 684.15005 257.7
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