CID 512515

Nh2-asp-glu-tha-glu-cha-cys-oh

Structural Information

Molecular Formula
C33H48N6O13S2
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CS2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C33H48N6O13S2/c34-19(15-27(44)45)28(46)35-20(8-10-25(40)41)29(47)38-23(14-18-7-4-12-54-18)32(50)36-21(9-11-26(42)43)30(48)37-22(13-17-5-2-1-3-6-17)31(49)39-24(16-53)33(51)52/h4,7,12,17,19-24,53H,1-3,5-6,8-11,13-16,34H2,(H,35,46)(H,36,50)(H,37,48)(H,38,47)(H,39,49)(H,40,41)(H,42,43)(H,44,45)(H,51,52)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
JDAMGPTXMKNBFG-BTNSXGMBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.2721 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.27938 263.0
[M+Na]+ 823.26132 262.2
[M-H]- 799.26482 269.4
[M+NH4]+ 818.30592 266.6
[M+K]+ 839.23526 261.7
[M+H-H2O]+ 783.26936 242.9
[M+HCOO]- 845.27030 267.1
[M+CH3COO]- 859.28595 269.9
[M+Na-2H]- 821.24677 297.4
[M]+ 800.27155 304.0
[M]- 800.27265 304.0
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.