CID 454992

Ser-ala-ala-nh-azepin, val deriv.

Structural Information

Molecular Formula
C34H52N6O8
SMILES
CC(C)[C@@H](C(=O)NC(C(C)C)C(=O)OC)N1CCC(=CCC1=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CO)N
InChI
InChI=1S/C34H52N6O8/c1-19(2)28(34(47)48-7)39-33(46)29(20(3)4)40-16-15-24(13-14-27(40)42)26(17-23-11-9-8-10-12-23)38-31(44)22(6)36-30(43)21(5)37-32(45)25(35)18-41/h8-13,19-22,25-26,28-29,41H,14-18,35H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)(H,39,46)/t21?,22?,25?,26?,28?,29-/m0/s1
InChIKey
GIANPSKMPPCRSF-SAOGJRHHSA-N
Compound name
methyl 2-[[(2S)-2-[4-[1-[2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]propanoylamino]-2-phenylethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.38464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39192 250.9
[M+Na]+ 695.37386 245.3
[M-H]- 671.37736 250.3
[M+NH4]+ 690.41846 253.0
[M+K]+ 711.34780 229.7
[M+H-H2O]+ 655.38190 225.7
[M+HCOO]- 717.38284 251.2
[M+CH3COO]- 731.39849 285.8
[M+Na-2H]- 693.35931 279.3
[M]+ 672.38409 283.9
[M]- 672.38519 283.9
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.