CID 6481496

Bdbm9708

Structural Information

Molecular Formula
C29H48N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CCCC(=O)O)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C29H48N6O10/c1-6-9-18(24(39)27(42)31-14-21(36)32-19(25(30)40)10-7-12-22(37)38)33-26(41)20-11-8-13-35(20)28(43)23(17(4)5)34-29(44)45-15-16(2)3/h16-20,23H,6-15H2,1-5H3,(H2,30,40)(H,31,42)(H,32,36)(H,33,41)(H,34,44)(H,37,38)/t18?,19-,20-,23-/m0/s1
InChIKey
XHBOCHUAGVUNEN-FOFPODMLSA-N
Compound name
(5S)-6-amino-5-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3432 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.35048 234.1
[M+Na]+ 663.33242 253.3
[M-H]- 639.33592 254.5
[M+NH4]+ 658.37702 251.9
[M+K]+ 679.30636 246.4
[M+H-H2O]+ 623.34046 237.7
[M+HCOO]- 685.34140 214.5
[M+CH3COO]- 699.35705 280.6
[M+Na-2H]- 661.31787 271.7
[M]+ 640.34265 272.7
[M]- 640.34375 272.7
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.