CID 491605

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-[(2-aminobenzoyl)amino]-2-cyclohexyl-acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C37H50N6O8
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)C3=CC=CC=C3N
InChI
InChI=1S/C37H50N6O8/c1-4-13-27(32(45)36(49)39-21-29(44)42-31(37(50)51)24-16-9-6-10-17-24)40-34(47)28(20-22(2)3)41-35(48)30(23-14-7-5-8-15-23)43-33(46)25-18-11-12-19-26(25)38/h6,9-12,16-19,22-23,27-28,30-31H,4-5,7-8,13-15,20-21,38H2,1-3H3,(H,39,49)(H,40,47)(H,41,48)(H,42,44)(H,43,46)(H,50,51)/t27-,28+,30+,31+/m1/s1
InChIKey
NJTSYBRRIUKUAT-AXXAOYNRSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-[(2-aminobenzoyl)amino]-2-cyclohexylacetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.369 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.37628 262.5
[M+Na]+ 729.35822 263.0
[M-H]- 705.36172 266.4
[M+NH4]+ 724.40282 265.6
[M+K]+ 745.33216 257.8
[M+H-H2O]+ 689.36626 239.5
[M+HCOO]- 751.36720 266.4
[M+CH3COO]- 765.38285 295.9
[M+Na-2H]- 727.34367 298.7
[M]+ 706.36845 303.2
[M]- 706.36955 303.2
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.