CID 497831

Demeec-nh2

Structural Information

Molecular Formula
C27H43N7O14S2
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](CS)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C27H43N7O14S2/c1-50-9-8-16(33-24(45)13(2-5-18(35)36)30-23(44)12(28)10-21(41)42)27(48)32-14(3-6-19(37)38)25(46)31-15(4-7-20(39)40)26(47)34-17(11-49)22(29)43/h12-17,49H,2-11,28H2,1H3,(H2,29,43)(H,30,44)(H,31,46)(H,32,48)(H,33,45)(H,34,47)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKey
WXIHRGJAYDWZPE-UYLCUJDWSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

753.23096 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.23824 251.2
[M+Na]+ 776.22018 248.0
[M-H]- 752.22368 256.3
[M+NH4]+ 771.26478 253.7
[M+K]+ 792.19412 245.3
[M+H-H2O]+ 736.22822 233.4
[M+HCOO]- 798.22916 254.5
[M+CH3COO]- 812.24481 294.7
[M+Na-2H]- 774.20563 289.7
[M]+ 753.23041 288.8
[M]- 753.23151 288.8
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.