CID 122177130

Sgx94 peptide

Structural Information

Molecular Formula
C25H47N9O5
SMILES
CC[C@H](C)C(C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19?/m0/s1
InChIKey
ZUJBBVJXXYRPFS-OUROWQTJSA-N
Compound name
(2S)-1-[(2S)-2-[[(3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

235
Patents

553.37 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.37728 240.5
[M+Na]+ 576.35922 239.3
[M-H]- 552.36272 241.5
[M+NH4]+ 571.40382 242.8
[M+K]+ 592.33316 240.6
[M+H-H2O]+ 536.36726 220.6
[M+HCOO]- 598.36820 243.8
[M+CH3COO]- 612.38385 278.8
[M+Na-2H]- 574.34467 273.8
[M]+ 553.36945 277.8
[M]- 553.37055 277.8
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.