CID 512509

Nh2-asp-glu-tyr-glu-cha-cys-oh

Structural Information

Molecular Formula
C35H50N6O14S
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=C(C=C2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C35H50N6O14S/c36-21(16-29(47)48)30(49)37-22(10-12-27(43)44)31(50)40-25(15-19-6-8-20(42)9-7-19)33(52)38-23(11-13-28(45)46)32(51)39-24(14-18-4-2-1-3-5-18)34(53)41-26(17-56)35(54)55/h6-9,18,21-26,42,56H,1-5,10-17,36H2,(H,37,49)(H,38,52)(H,39,51)(H,40,50)(H,41,53)(H,43,44)(H,45,46)(H,47,48)(H,54,55)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey
LAXTYYBKDLAFKZ-FRSCJGFNSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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

810.31055 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.31783 267.4
[M+Na]+ 833.29977 264.0
[M-H]- 809.30327 272.4
[M+NH4]+ 828.34437 269.4
[M+K]+ 849.27371 260.9
[M+H-H2O]+ 793.30781 245.5
[M+HCOO]- 855.30875 270.0
[M+CH3COO]- 869.32440 272.8
[M+Na-2H]- 831.28522 304.9
[M]+ 810.31000 302.5
[M]- 810.31110 302.5
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.