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

literature stripe

Patent stripe

patents stripe