CID 451574

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

Structural Information

Molecular Formula
C38H60N10O11
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C[C@H](CC2=CC=C(C=C2)O)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/C38H60N10O11/c1-19(2)31(33(41)54)46-38(59)32(20(3)4)47-37(58)28-7-6-14-48(28)17-23(15-22-8-10-24(51)11-9-22)43-35(56)26(16-30(40)53)45-34(55)25(12-13-29(39)52)44-36(57)27(18-49)42-21(5)50/h8-11,19-20,23,25-28,31-32,49,51H,6-7,12-18H2,1-5H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,50)(H,43,56)(H,44,57)(H,45,55)(H,46,59)(H,47,58)/t23-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
DKYBGUDQZZDLSE-DUHCJERPSA-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-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.4443 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.45158 285.8
[M+Na]+ 855.43352 280.3
[M-H]- 831.43702 290.9
[M+NH4]+ 850.47812 287.3
[M+K]+ 871.40746 281.6
[M+H-H2O]+ 815.44156 261.8
[M+HCOO]- 877.44250 287.0
[M+CH3COO]- 891.45815 289.2
[M+Na-2H]- 853.41897 323.4
[M]+ 832.44375 322.8
[M]- 832.44485 322.8
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.