CID 493919

(1r,2r)-2-({(s)-1-[(s)-1-((s)-1-carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-1-naphthalen-2-yl-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C30H38N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC2=CC=CC=C2C=C1)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O
InChI
InChI=1S/C30H38N4O8/c1-16(2)13-22(26(31)37)32-28(39)23(15-24(35)36)33-29(40)25(19-12-11-17-7-3-4-8-18(17)14-19)34-27(38)20-9-5-6-10-21(20)30(41)42/h3-4,7-8,11-12,14,16,20-23,25H,5-6,9-10,13,15H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)(H,35,36)(H,41,42)/t20-,21-,22+,23+,25+/m1/s1
InChIKey
AYEDNPBVMIELFC-BZDYCCQFSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-naphthalen-2-yl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.269 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27628 230.8
[M+Na]+ 605.25822 223.4
[M-H]- 581.26172 231.4
[M+NH4]+ 600.30282 229.8
[M+K]+ 621.23216 225.8
[M+H-H2O]+ 565.26626 222.0
[M+HCOO]- 627.26720 238.2
[M+CH3COO]- 641.28285 268.0
[M+Na-2H]- 603.24367 221.4
[M]+ 582.26845 224.6
[M]- 582.26955 224.6
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

No patent data available for this compound.