CID 474534

Nh2-ssdttpa-oh

Structural Information

Molecular Formula
C26H43N7O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C26H43N7O14/c1-10(26(46)47)28-23(43)16-5-4-6-33(16)25(45)19(12(3)37)32-24(44)18(11(2)36)31-21(41)14(7-17(38)39)29-22(42)15(9-35)30-20(40)13(27)8-34/h10-16,18-19,34-37H,4-9,27H2,1-3H3,(H,28,43)(H,29,42)(H,30,40)(H,31,41)(H,32,44)(H,38,39)(H,46,47)/t10-,11+,12+,13-,14-,15-,16-,18-,19-/m0/s1
InChIKey
JONRUROKTKHZLH-RYQNFLRZSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.2868 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29408 242.0
[M+Na]+ 700.27602 235.3
[M-H]- 676.27952 245.1
[M+NH4]+ 695.32062 242.4
[M+K]+ 716.24996 237.3
[M+H-H2O]+ 660.28406 220.4
[M+HCOO]- 722.28500 243.4
[M+CH3COO]- 736.30065 246.7
[M+Na-2H]- 698.26147 273.5
[M]+ 677.28625 268.1
[M]- 677.28735 268.1
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

No patent data available for this compound.