CID 497549

Suc-chg-glu-2-nal-cys

Structural Information

Molecular Formula
C33H42N4O10S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C33H42N4O10S/c38-26(13-15-28(41)42)37-29(21-7-2-1-3-8-21)32(45)34-23(12-14-27(39)40)30(43)35-24(31(44)36-25(18-48)33(46)47)17-19-10-11-20-6-4-5-9-22(20)16-19/h4-6,9-11,16,21,23-25,29,48H,1-3,7-8,12-15,17-18H2,(H,34,45)(H,35,43)(H,36,44)(H,37,38)(H,39,40)(H,41,42)(H,46,47)/t23-,24-,25-,29-/m0/s1
InChIKey
QKJTVRCNJQZURQ-MGQBIDJDSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

686.26215 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.26943 248.3
[M+Na]+ 709.25137 250.0
[M-H]- 685.25487 251.3
[M+NH4]+ 704.29597 251.5
[M+K]+ 725.22531 243.8
[M+H-H2O]+ 669.25941 228.2
[M+HCOO]- 731.26035 252.8
[M+CH3COO]- 745.27600 280.2
[M+Na-2H]- 707.23682 280.0
[M]+ 686.26160 285.8
[M]- 686.26270 285.8
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.