CID 476638

Dtvleems

Structural Information

Molecular Formula
C37H62N8O17S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C37H62N8O17S/c1-16(2)13-23(42-35(59)28(17(3)4)44-36(60)29(18(5)47)45-30(54)19(38)14-27(52)53)34(58)40-21(8-10-26(50)51)31(55)39-20(7-9-25(48)49)32(56)41-22(11-12-63-6)33(57)43-24(15-46)37(61)62/h16-24,28-29,46-47H,7-15,38H2,1-6H3,(H,39,55)(H,40,58)(H,41,56)(H,42,59)(H,43,57)(H,44,60)(H,45,54)(H,48,49)(H,50,51)(H,52,53)(H,61,62)/t18-,19+,20+,21+,22+,23+,24+,28+,29+/m1/s1
InChIKey
MXRATYADZZRAOT-ILMXUYQGSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

922.3954 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.40268 287.0
[M+Na]+ 945.38462 277.8
[M-H]- 921.38812 295.0
[M+NH4]+ 940.42922 287.6
[M+K]+ 961.35856 276.0
[M+H-H2O]+ 905.39266 264.9
[M+HCOO]- 967.39360 287.4
[M+CH3COO]- 981.40925 289.5
[M+Na-2H]- 943.37007 329.0
[M]+ 922.39485 317.6
[M]- 922.39595 317.6
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.