CID 512486

Nh2-asp-glu-met-glu-glu-abu-oh

Structural Information

Molecular Formula
C28H44N6O15S
SMILES
CC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=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/C28H44N6O15S/c1-3-14(28(48)49)30-24(44)16(5-8-20(37)38)32-26(46)17(6-9-21(39)40)33-27(47)18(10-11-50-2)34-25(45)15(4-7-19(35)36)31-23(43)13(29)12-22(41)42/h13-18H,3-12,29H2,1-2H3,(H,30,44)(H,31,43)(H,32,46)(H,33,47)(H,34,45)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,48,49)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKey
FHTMECLOGMTUPJ-QQCJEOGWSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxypropyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.25854 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.26582 246.8
[M+Na]+ 759.24776 241.8
[M-H]- 735.25126 251.5
[M+NH4]+ 754.29236 248.3
[M+K]+ 775.22170 238.9
[M+H-H2O]+ 719.25580 227.7
[M+HCOO]- 781.25674 249.3
[M+CH3COO]- 795.27239 291.1
[M+Na-2H]- 757.23321 283.9
[M]+ 736.25799 278.0
[M]- 736.25909 278.0
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.