CID 497313

Sqnypi

Structural Information

Molecular Formula
C32H48N8O11
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C32H48N8O11/c1-3-16(2)26(32(50)51)39-30(48)23-5-4-12-40(23)31(49)22(13-17-6-8-18(42)9-7-17)38-29(47)21(14-25(35)44)37-28(46)20(10-11-24(34)43)36-27(45)19(33)15-41/h6-9,16,19-23,26,41-42H,3-5,10-15,33H2,1-2H3,(H2,34,43)(H2,35,44)(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,50,51)/t16-,19-,20-,21-,22-,23-,26-/m0/s1
InChIKey
XLVABRGXGNZELZ-FMFHRNEXSA-N
Compound name
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.34424 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.35152 259.4
[M+Na]+ 743.33346 255.8
[M-H]- 719.33696 262.6
[M+NH4]+ 738.37806 261.0
[M+K]+ 759.30740 256.8
[M+H-H2O]+ 703.34150 236.8
[M+HCOO]- 765.34244 261.5
[M+CH3COO]- 779.35809 264.5
[M+Na-2H]- 741.31891 292.3
[M]+ 720.34369 293.0
[M]- 720.34479 293.0
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.