CID 491646

Schembl13708070

Structural Information

Molecular Formula
C33H45N5O9
SMILES
CC(C)COC(=O)NC(C1CC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C33H45N5O9/c1-18(2)17-47-33(46)38-26(22-12-13-22)30(42)36-24(15-20-10-11-20)29(41)35-23(14-19-8-9-19)28(40)31(43)34-16-25(39)37-27(32(44)45)21-6-4-3-5-7-21/h3-7,18-20,22-24,26-27H,8-17H2,1-2H3,(H,34,43)(H,35,41)(H,36,42)(H,37,39)(H,38,46)(H,44,45)
InChIKey
IREZNBBZOYDNKK-UHFFFAOYSA-N
Compound name
2-[[2-[[4-cyclopropyl-3-[[3-cyclopropyl-2-[[2-cyclopropyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

655.3217 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.32898 201.2
[M+Na]+ 678.31092 193.9
[M-H]- 654.31442 260.0
[M+NH4]+ 673.35552 262.2
[M+K]+ 694.28486 193.1
[M+H-H2O]+ 638.31896 200.2
[M+HCOO]- 700.31990 246.8
[M+CH3COO]- 714.33555 271.9
[M+Na-2H]- 676.29637 258.2
[M]+ 655.32115 258.8
[M]- 655.32225 258.8
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

patents stripe