CID 475534

Choco-ser-gln-asn-phe-pro-ile-valnh2

Structural Information

Molecular Formula
C39H58N10O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)C=O
InChI
InChI=1S/C39H58N10O12/c1-5-21(4)32(38(60)47-31(20(2)3)33(42)55)48-37(59)27-12-9-15-49(27)39(61)25(16-22-10-7-6-8-11-22)46-35(57)24(17-29(41)53)45-34(56)23(13-14-28(40)52)44-36(58)26(18-50)43-30(54)19-51/h6-8,10-11,19-21,23-27,31-32,50H,5,9,12-18H2,1-4H3,(H2,40,52)(H2,41,53)(H2,42,55)(H,43,54)(H,44,58)(H,45,56)(H,46,57)(H,47,60)(H,48,59)/t21-,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKey
KKPRTQBYRUKREM-GVMYPRIVSA-N
Compound name
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-3-hydroxy-2-(oxaldehydoylamino)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.4236 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.43088 286.9
[M+Na]+ 881.41282 280.5
[M-H]- 857.41632 292.6
[M+NH4]+ 876.45742 288.2
[M+K]+ 897.38676 281.3
[M+H-H2O]+ 841.42086 262.3
[M+HCOO]- 903.42180 287.9
[M+CH3COO]- 917.43745 290.0
[M+Na-2H]- 879.39827 324.4
[M]+ 858.42305 323.8
[M]- 858.42415 323.8
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

No patent data available for this compound.