CID 482178

Ns4a-derived peptide 67

Structural Information

Molecular Formula
C34H62N10O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C34H62N10O10/c1-9-18(5)26(44-32(52)27(19(6)10-2)43-28(48)20(7)39-21(8)46)31(51)41-23(14-17(3)4)30(50)42-24(16-45)29(49)38-15-25(47)40-22(33(53)54)12-11-13-37-34(35)36/h17-20,22-24,26-27,45H,9-16H2,1-8H3,(H,38,49)(H,39,46)(H,40,47)(H,41,51)(H,42,50)(H,43,48)(H,44,52)(H,53,54)(H4,35,36,37)/t18-,19-,20-,22-,23-,24-,26-,27-/m0/s1
InChIKey
HJKXAINVDABALS-KTYOFQIPSA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.465 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.47228 274.2
[M+Na]+ 793.45422 267.7
[M-H]- 769.45772 279.2
[M+NH4]+ 788.49882 275.5
[M+K]+ 809.42816 266.8
[M+H-H2O]+ 753.46226 252.9
[M+HCOO]- 815.46320 275.7
[M+CH3COO]- 829.47885 317.3
[M+Na-2H]- 791.43967 317.8
[M]+ 770.46445 311.5
[M]- 770.46555 311.5
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.