CID 467525

Ntsyg

Structural Information

Molecular Formula
C22H32N6O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C22H32N6O10/c1-10(30)18(28-19(35)13(23)7-16(24)32)22(38)27-15(9-29)21(37)26-14(20(36)25-8-17(33)34)6-11-2-4-12(31)5-3-11/h2-5,10,13-15,18,29-31H,6-9,23H2,1H3,(H2,24,32)(H,25,36)(H,26,37)(H,27,38)(H,28,35)(H,33,34)/t10-,13+,14+,15+,18+/m1/s1
InChIKey
NJVKAPKDXQXTGN-SUMCUHRGSA-N
Compound name
2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

540.218 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22528 222.8
[M+Na]+ 563.20722 221.3
[M-H]- 539.21072 224.1
[M+NH4]+ 558.25182 224.7
[M+K]+ 579.18116 219.9
[M+H-H2O]+ 523.21526 203.4
[M+HCOO]- 585.21620 226.3
[M+CH3COO]- 599.23185 261.0
[M+Na-2H]- 561.19267 257.3
[M]+ 540.21745 253.8
[M]- 540.21855 253.8
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

patents stripe