CID 497866

Fskr-nh2

Structural Information

Molecular Formula
C24H41N9O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C24H41N9O5/c25-11-5-4-9-18(22(37)31-17(20(27)35)10-6-12-30-24(28)29)32-23(38)19(14-34)33-21(36)16(26)13-15-7-2-1-3-8-15/h1-3,7-8,16-19,34H,4-6,9-14,25-26H2,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t16-,17-,18-,19-/m0/s1
InChIKey
VZVLYELIPXGVIF-VJANTYMQSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.32306 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.33034 231.3
[M+Na]+ 558.31228 231.2
[M-H]- 534.31578 230.9
[M+NH4]+ 553.35688 233.7
[M+K]+ 574.28622 232.7
[M+H-H2O]+ 518.32032 212.1
[M+HCOO]- 580.32126 235.0
[M+CH3COO]- 594.33691 273.9
[M+Na-2H]- 556.29773 269.3
[M]+ 535.32251 268.1
[M]- 535.32361 268.1
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.