CID 177837

[n-[n-(4-methoxy-2,3,6-trimethylphenylsulfonyl)-l-aspartyl]-d-(4-amidino-phenylalanyl)]-piperidine

Structural Information

Molecular Formula
C29H39N5O7S
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC2=CC=C(C=C2)C(=N)N)C(=O)N3CCCCC3)C)C)OC
InChI
InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1
InChIKey
ZOXOKTJHZSUHRJ-XZOQPEGZSA-N
Compound name
(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

601.257 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.26428 235.9
[M+Na]+ 624.24622 232.3
[M-H]- 600.24972 239.8
[M+NH4]+ 619.29082 233.8
[M+K]+ 640.22016 230.9
[M+H-H2O]+ 584.25426 225.9
[M+HCOO]- 646.25520 242.4
[M+CH3COO]- 660.27085 270.2
[M+Na-2H]- 622.23167 230.6
[M]+ 601.25645 234.0
[M]- 601.25755 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe