CID 451575

Ac-ser-gln-asn-phe(reduced)pro-val-val-nh2

Structural Information

Molecular Formula
C38H60N10O10
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C[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
InChI
InChI=1S/C38H60N10O10/c1-20(2)31(33(41)53)46-38(58)32(21(3)4)47-37(57)28-12-9-15-48(28)18-24(16-23-10-7-6-8-11-23)43-35(55)26(17-30(40)52)45-34(54)25(13-14-29(39)51)44-36(56)27(19-49)42-22(5)50/h6-8,10-11,20-21,24-28,31-32,49H,9,12-19H2,1-5H3,(H2,39,51)(H2,40,52)(H2,41,53)(H,42,50)(H,43,55)(H,44,56)(H,45,54)(H,46,58)(H,47,57)/t24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
JTMPCQOLBYGTCI-DJFCSCDMSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

816.4494 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.45668 283.6
[M+Na]+ 839.43862 278.6
[M-H]- 815.44212 288.6
[M+NH4]+ 834.48322 285.3
[M+K]+ 855.41256 279.5
[M+H-H2O]+ 799.44666 259.5
[M+HCOO]- 861.44760 285.1
[M+CH3COO]- 875.46325 287.3
[M+Na-2H]- 837.42407 321.0
[M]+ 816.44885 323.0
[M]- 816.44995 323.0
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.