CID 512487

Nh2-asp-glu-met-glu-glu-ser-oh

Structural Information

Molecular Formula
C27H42N6O16S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C27H42N6O16S/c1-50-9-8-16(32-23(44)13(2-5-18(35)36)29-22(43)12(28)10-21(41)42)26(47)31-14(3-6-19(37)38)24(45)30-15(4-7-20(39)40)25(46)33-17(11-34)27(48)49/h12-17,34H,2-11,28H2,1H3,(H,29,43)(H,30,45)(H,31,47)(H,32,44)(H,33,46)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,48,49)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKey
YGKZZKUQBNVGQV-UYLCUJDWSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.2378 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.24508 245.0
[M+Na]+ 761.22702 239.2
[M-H]- 737.23052 249.4
[M+NH4]+ 756.27162 246.0
[M+K]+ 777.20096 237.2
[M+H-H2O]+ 721.23506 225.7
[M+HCOO]- 783.23600 247.1
[M+CH3COO]- 797.25165 289.8
[M+Na-2H]- 759.21247 281.7
[M]+ 738.23725 273.7
[M]- 738.23835 273.7
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.