CID 512545

Nh2-asp-(d)gla-leu-ile-cha-cys-oh

Structural Information

Molecular Formula
C34H56N6O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C34H56N6O13S/c1-5-17(4)26(31(47)38-22(12-18-9-7-6-8-10-18)28(44)39-24(15-54)34(52)53)40-30(46)21(11-16(2)3)37-29(45)23(13-19(32(48)49)33(50)51)36-27(43)20(35)14-25(41)42/h16-24,26,54H,5-15,35H2,1-4H3,(H,36,43)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,41,42)(H,48,49)(H,50,51)(H,52,53)/t17-,20-,21-,22-,23+,24-,26-/m0/s1
InChIKey
DSWCERQOFYCOMK-PHZXOTISSA-N
Compound name
2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.3626 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36988 263.3
[M+Na]+ 811.35182 258.8
[M-H]- 787.35532 269.5
[M+NH4]+ 806.39642 265.4
[M+K]+ 827.32576 255.0
[M+H-H2O]+ 771.35986 242.2
[M+HCOO]- 833.36080 266.0
[M+CH3COO]- 847.37645 303.9
[M+Na-2H]- 809.33727 303.0
[M]+ 788.36205 301.1
[M]- 788.36315 301.1
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.