CID 496273

Nsc683897

Structural Information

Molecular Formula
C40H40N4O9S
SMILES
CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3O2)C(=O)NCC(=O)NC(C)C(=O)OCC4=CC=CC=C4)C)C(=O)NCC(=O)NC(C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H40N4O9S/c1-23-15-29(37(47)41-19-33(45)43-25(3)39(49)51-21-27-11-7-5-8-12-27)35-31(17-23)54-32-18-24(2)16-30(36(32)53-35)38(48)42-20-34(46)44-26(4)40(50)52-22-28-13-9-6-10-14-28/h5-18,25-26H,19-22H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)
InChIKey
LJEAPZNWZANDGV-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-[[2,8-dimethyl-6-[[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]ethyl]carbamoyl]phenoxathiine-4-carbonyl]amino]acetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.2516 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.25888 270.9
[M+Na]+ 775.24082 264.8
[M-H]- 751.24432 278.3
[M+NH4]+ 770.28542 264.2
[M+K]+ 791.21476 267.4
[M+H-H2O]+ 735.24886 258.8
[M+HCOO]- 797.24980 277.5
[M+CH3COO]- 811.26545 298.4
[M+Na-2H]- 773.22627 302.4
[M]+ 752.25105 316.6
[M]- 752.25215 316.6
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

No patent data available for this compound.