CID 512502

Nh2-asp-glu-met-glu-leu-cys-oh

Structural Information

Molecular Formula
C28H46N6O13S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C28H46N6O13S2/c1-13(2)10-18(27(45)34-19(12-48)28(46)47)33-25(43)16(5-7-21(37)38)31-26(44)17(8-9-49-3)32-24(42)15(4-6-20(35)36)30-23(41)14(29)11-22(39)40/h13-19,48H,4-12,29H2,1-3H3,(H,30,41)(H,31,44)(H,32,42)(H,33,43)(H,34,45)(H,35,36)(H,37,38)(H,39,40)(H,46,47)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
DNHXOCAYDPRQIA-DYKIIFRCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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

738.2564 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.26368 247.9
[M+Na]+ 761.24562 246.2
[M-H]- 737.24912 253.5
[M+NH4]+ 756.29022 251.1
[M+K]+ 777.21956 241.5
[M+H-H2O]+ 721.25366 230.5
[M+HCOO]- 783.25460 252.0
[M+CH3COO]- 797.27025 290.5
[M+Na-2H]- 759.23107 285.9
[M]+ 738.25585 287.8
[M]- 738.25695 287.8
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.