CID 508327

(2s)-2-amino-n-[(1s)-3-amino-1-[[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]pentanediamide

Structural Information

Molecular Formula
C30H44N6O7S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C30H44N6O7S/c1-20(2)15-16-36(44(42,43)22-11-7-4-8-12-22)19-26(37)24(17-21-9-5-3-6-10-21)34-30(41)25(18-28(33)39)35-29(40)23(31)13-14-27(32)38/h3-12,20,23-26,37H,13-19,31H2,1-2H3,(H2,32,38)(H2,33,39)(H,34,41)(H,35,40)/t23-,24-,25-,26+/m0/s1
InChIKey
JADRGTVINKOVGZ-ASDGIDEWSA-N
Compound name
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2992 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.30648 245.2
[M+Na]+ 655.28842 236.5
[M-H]- 631.29192 246.2
[M+NH4]+ 650.33302 221.4
[M+K]+ 671.26236 238.4
[M+H-H2O]+ 615.29646 234.3
[M+HCOO]- 677.29740 201.3
[M+CH3COO]- 691.31305 280.4
[M+Na-2H]- 653.27387 279.7
[M]+ 632.29865 289.6
[M]- 632.29975 289.6
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.