CID 467524

Ttsyt

Structural Information

Molecular Formula
C24H37N5O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O
InChI
InChI=1S/C24H37N5O11/c1-10(31)17(25)22(37)28-18(11(2)32)23(38)27-16(9-30)21(36)26-15(8-13-4-6-14(34)7-5-13)20(35)29-19(12(3)33)24(39)40/h4-7,10-12,15-19,30-34H,8-9,25H2,1-3H3,(H,26,36)(H,27,38)(H,28,37)(H,29,35)(H,39,40)/t10-,11-,12-,15+,16+,17+,18+,19+/m1/s1
InChIKey
CFBIXIAZAZPYIV-HBZHASBRSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

571.24896 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.25624 227.6
[M+Na]+ 594.23818 225.8
[M-H]- 570.24168 230.5
[M+NH4]+ 589.28278 229.8
[M+K]+ 610.21212 223.3
[M+H-H2O]+ 554.24622 207.8
[M+HCOO]- 616.24716 231.3
[M+CH3COO]- 630.26281 262.9
[M+Na-2H]- 592.22363 262.2
[M]+ 571.24841 259.8
[M]- 571.24951 259.8
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