CID 467526

Stnyt

Structural Information

Molecular Formula
C24H36N6O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C24H36N6O11/c1-10(32)18(29-20(36)14(25)9-31)23(39)28-16(8-17(26)35)21(37)27-15(7-12-3-5-13(34)6-4-12)22(38)30-19(11(2)33)24(40)41/h3-6,10-11,14-16,18-19,31-34H,7-9,25H2,1-2H3,(H2,26,35)(H,27,37)(H,28,39)(H,29,36)(H,30,38)(H,40,41)/t10-,11-,14+,15+,16+,18+,19+/m1/s1
InChIKey
SMSYAARJRNKLCN-SIUHLLLSSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

584.2442 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.25148 230.7
[M+Na]+ 607.23342 228.2
[M-H]- 583.23692 233.5
[M+NH4]+ 602.27802 232.7
[M+K]+ 623.20736 226.8
[M+H-H2O]+ 567.24146 210.6
[M+HCOO]- 629.24240 234.1
[M+CH3COO]- 643.25805 269.3
[M+Na-2H]- 605.21887 266.6
[M]+ 584.24365 263.4
[M]- 584.24475 263.4
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

patents stripe