CID 509732

Schembl13480126

Structural Information

Molecular Formula
C30H37N5O7S3
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)OC(C)C
InChI
InChI=1S/C30H37N5O7S3/c1-19(2)15-35(45(39,40)23-10-11-24-27(13-23)44-28(32-24)34-30(38)42-20(3)4)16-26(36)25(12-21-8-6-5-7-9-21)33-29(37)41-17-22-14-31-18-43-22/h5-11,13-14,18-20,25-26,36H,12,15-17H2,1-4H3,(H,33,37)(H,32,34,38)/t25-,26+/m0/s1
InChIKey
NBMJAXZHRSFRGB-IZZNHLLZSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-yloxycarbonylamino)-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

675.1855 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.19278 249.2
[M+Na]+ 698.17472 247.5
[M-H]- 674.17822 254.8
[M+NH4]+ 693.21932 249.4
[M+K]+ 714.14866 245.4
[M+H-H2O]+ 658.18276 242.9
[M+HCOO]- 720.18370 250.8
[M+CH3COO]- 734.19935 268.5
[M+Na-2H]- 696.16017 250.6
[M]+ 675.18495 257.8
[M]- 675.18605 257.8
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