CID 512508

Nh2-asp-glu-ile-glu-cha-cys-oh

Structural Information

Molecular Formula
C32H52N6O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C32H52N6O13S/c1-3-16(2)26(38-29(47)20(10-12-24(41)42)34-27(45)18(33)14-25(43)44)31(49)35-19(9-11-23(39)40)28(46)36-21(13-17-7-5-4-6-8-17)30(48)37-22(15-52)32(50)51/h16-22,26,52H,3-15,33H2,1-2H3,(H,34,45)(H,35,49)(H,36,46)(H,37,48)(H,38,47)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t16-,18-,19-,20-,21-,22-,26-/m0/s1
InChIKey
RPYHOMMALOIHFH-PYKDLXRASA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3313 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.33858 256.8
[M+Na]+ 783.32052 252.5
[M-H]- 759.32402 261.4
[M+NH4]+ 778.36512 258.5
[M+K]+ 799.29446 249.4
[M+H-H2O]+ 743.32856 236.1
[M+HCOO]- 805.32950 259.3
[M+CH3COO]- 819.34515 297.9
[M+Na-2H]- 781.30597 295.0
[M]+ 760.33075 291.6
[M]- 760.33185 291.6
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.