CID 6481505

Bdbm9717

Structural Information

Molecular Formula
C32H48N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C32H48N6O8/c1-6-11-22(27(40)30(43)34-17-25(39)35-23(28(33)41)16-21-12-8-7-9-13-21)36-29(42)24-14-10-15-38(24)31(44)26(20(4)5)37-32(45)46-18-19(2)3/h7-9,12-13,19-20,22-24,26H,6,10-11,14-18H2,1-5H3,(H2,33,41)(H,34,43)(H,35,39)(H,36,42)(H,37,45)/t22?,23-,24-,26-/m0/s1
InChIKey
WRCGAPGUKAQBHM-JXXSUMLHSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.35333 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36061 232.7
[M+Na]+ 667.34255 255.3
[M-H]- 643.34605 251.4
[M+NH4]+ 662.38715 250.2
[M+K]+ 683.31649 245.3
[M+H-H2O]+ 627.35059 238.3
[M+HCOO]- 689.35153 221.0
[M+CH3COO]- 703.36718 282.8
[M+Na-2H]- 665.32800 277.9
[M]+ 644.35278 223.6
[M]- 644.35388 223.6
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.