CID 512523

Nh2-asp_glu-leu-val-cha-cys-oh

Structural Information

Molecular Formula
C32H54N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)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/C32H54N6O11S/c1-16(2)12-21(35-28(44)20(10-11-24(39)40)34-27(43)19(33)14-25(41)42)30(46)38-26(17(3)4)31(47)36-22(13-18-8-6-5-7-9-18)29(45)37-23(15-50)32(48)49/h16-23,26,50H,5-15,33H2,1-4H3,(H,34,43)(H,35,44)(H,36,47)(H,37,45)(H,38,46)(H,39,40)(H,41,42)(H,48,49)/t19-,20-,21-,22-,23-,26-/m0/s1
InChIKey
ROASLKUKVSNIBE-DAESNONBSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.3571 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.36438 256.5
[M+Na]+ 753.34632 253.7
[M-H]- 729.34982 261.4
[M+NH4]+ 748.39092 259.0
[M+K]+ 769.32026 249.6
[M+H-H2O]+ 713.35436 236.2
[M+HCOO]- 775.35530 259.8
[M+CH3COO]- 789.37095 295.6
[M+Na-2H]- 751.33177 295.2
[M]+ 730.35655 295.4
[M]- 730.35765 295.4
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.