CID 451573

Ac-ser-gln-asn-(3rs,4s)ahppa-val-val-nh2

Structural Information

Molecular Formula
C35H55N9O11
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CC([C@H](CC1=CC=CC=C1)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/C35H55N9O11/c1-17(2)29(31(38)51)44-35(55)30(18(3)4)43-28(50)15-25(47)22(13-20-9-7-6-8-10-20)41-33(53)23(14-27(37)49)42-32(52)21(11-12-26(36)48)40-34(54)24(16-45)39-19(5)46/h6-10,17-18,21-25,29-30,45,47H,11-16H2,1-5H3,(H2,36,48)(H2,37,49)(H2,38,51)(H,39,46)(H,40,54)(H,41,53)(H,42,52)(H,43,50)(H,44,55)/t21-,22-,23-,24-,25?,29-,30-/m0/s1
InChIKey
CTTPVWDRGFVKIF-FFAIYHOFSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-5-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.4021 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.40938 274.3
[M+Na]+ 800.39132 268.7
[M-H]- 776.39482 280.4
[M+NH4]+ 795.43592 276.2
[M+K]+ 816.36526 267.4
[M+H-H2O]+ 760.39936 251.5
[M+HCOO]- 822.40030 276.3
[M+CH3COO]- 836.41595 278.8
[M+Na-2H]- 798.37677 316.7
[M]+ 777.40155 313.9
[M]- 777.40265 313.9
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.