CID 476712

Sqnypgvq

Structural Information

Molecular Formula
C38H57N11O14
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=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/C38H57N11O14/c1-18(2)31(36(60)45-23(38(62)63)10-12-28(41)53)48-30(55)16-43-35(59)26-4-3-13-49(26)37(61)25(14-19-5-7-20(51)8-6-19)47-34(58)24(15-29(42)54)46-33(57)22(9-11-27(40)52)44-32(56)21(39)17-50/h5-8,18,21-26,31,50-51H,3-4,9-17,39H2,1-2H3,(H2,40,52)(H2,41,53)(H2,42,54)(H,43,59)(H,44,56)(H,45,60)(H,46,57)(H,47,58)(H,48,55)(H,62,63)/t21-,22-,23-,24-,25-,26-,31-/m0/s1
InChIKey
MZGTXULOMBUXKT-SKXPDWFXSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[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]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.4086 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.41588 289.0
[M+Na]+ 914.39782 280.3
[M-H]- 890.40132 294.0
[M+NH4]+ 909.44242 289.0
[M+K]+ 930.37176 284.1
[M+H-H2O]+ 874.40586 264.0
[M+HCOO]- 936.40680 288.6
[M+CH3COO]- 950.42245 290.6
[M+Na-2H]- 912.38327 327.3
[M]+ 891.40805 318.5
[M]- 891.40915 318.5
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.