CID 468430

173094-20-7

Structural Information

Molecular Formula
C48H44Cl2N4O8
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)Cl)NC(=O)OCC4=CC=CC=C4)O)O)NC(=O)C5=C(C(=CC=C5)Cl)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C48H44Cl2N4O8/c49-37-25-13-23-35(41(37)53-47(59)61-29-33-19-9-3-10-20-33)45(57)51-39(27-31-15-5-1-6-16-31)43(55)44(56)40(28-32-17-7-2-8-18-32)52-46(58)36-24-14-26-38(50)42(36)54-48(60)62-30-34-21-11-4-12-22-34/h1-26,39-40,43-44,55-56H,27-30H2,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t39-,40-,43-,44+/m0/s1
InChIKey
LWWIGUZFAYWSRU-KOSLULIRSA-N
Compound name
benzyl N-[2-chloro-6-[[(2S,3S,4R,5S)-5-[[3-chloro-2-(phenylmethoxycarbonylamino)benzoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.2536 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.26088 277.0
[M+Na]+ 897.24282 269.7
[M-H]- 873.24632 288.3
[M+NH4]+ 892.28742 264.8
[M+K]+ 913.21676 270.0
[M+H-H2O]+ 857.25086 264.0
[M+HCOO]- 919.25180 281.1
[M+CH3COO]- 933.26745 305.0
[M+Na-2H]- 895.22827 287.1
[M]+ 874.25305 281.2
[M]- 874.25415 281.2
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.