CID 9916730

74012-06-9

Structural Information

Molecular Formula
C29H41N7O5S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C29H41N7O5S/c1-42-16-14-23(34-25(37)21(30)17-19-9-4-2-5-10-19)27(39)35-22(13-8-15-33-29(31)32)26(38)36-24(28(40)41)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)(H4,31,32,33)/t21-,22-,23-,24-/m0/s1
InChIKey
QXYYONMTJKILDK-ZJZGAYNASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1114
References

0
Patents

599.289 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.29628 240.4
[M+Na]+ 622.27822 232.0
[M-H]- 598.28172 241.5
[M+NH4]+ 617.32282 238.4
[M+K]+ 638.25216 231.6
[M+H-H2O]+ 582.28626 228.5
[M+HCOO]- 644.28720 252.1
[M+CH3COO]- 658.30285 276.7
[M+Na-2H]- 620.26367 233.1
[M]+ 599.28845 236.4
[M]- 599.28955 236.4
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.