CID 454994

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

Structural Information

Molecular Formula
C34H53N7O6
SMILES
C[C@@H](C1=CCC(=O)N(CC1)[C@@H](CC2=CC=CC=C2)C(=O)N3CCCC3NC(C(C)C)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)N
InChI
InChI=1S/C34H53N7O6/c1-20(2)29(31(36)44)39-33(46)30(21(3)4)38-27-12-9-16-41(27)34(47)26(18-23-10-7-6-8-11-23)40-17-15-24(13-14-28(40)43)22(5)37-32(45)25(35)19-42/h6-8,10-11,13,20-22,25-27,29-30,38,42H,9,12,14-19,35H2,1-5H3,(H2,36,44)(H,37,45)(H,39,46)/t22-,25?,26-,27?,29?,30?/m0/s1
InChIKey
DVJBDKIWDFDRMV-DNCYFGTHSA-N
Compound name
2-[[2-[[1-[(2S)-2-[4-[(1S)-1-[(2-amino-3-hydroxypropanoyl)amino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]-3-phenylpropanoyl]pyrrolidin-2-yl]amino]-3-methylbutanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.40576 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.41304 249.2
[M+Na]+ 678.39498 244.6
[M-H]- 654.39848 246.6
[M+NH4]+ 673.43958 248.0
[M+K]+ 694.36892 232.6
[M+H-H2O]+ 638.40302 223.1
[M+HCOO]- 700.40396 249.1
[M+CH3COO]- 714.41961 282.5
[M+Na-2H]- 676.38043 271.6
[M]+ 655.40521 279.5
[M]- 655.40631 279.5
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

No patent data available for this compound.