CID 497842

Ddivp-aminopentyl amid

Structural Information

Molecular Formula
C29H49N7O10
SMILES
CCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C29H49N7O10/c1-6-9-17(24(31)41)32-27(44)19-10-8-11-36(19)29(46)22(14(3)4)34-28(45)23(15(5)7-2)35-26(43)18(13-21(39)40)33-25(42)16(30)12-20(37)38/h14-19,22-23H,6-13,30H2,1-5H3,(H2,31,41)(H,32,44)(H,33,42)(H,34,45)(H,35,43)(H,37,38)(H,39,40)/t15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
HUPVDHYBULBZGL-BOPJXXHASA-N
Compound name
(3S)-3-amino-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.35406 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.36134 247.7
[M+Na]+ 678.34328 244.1
[M-H]- 654.34678 251.0
[M+NH4]+ 673.38788 249.3
[M+K]+ 694.31722 243.1
[M+H-H2O]+ 638.35132 226.7
[M+HCOO]- 700.35226 250.2
[M+CH3COO]- 714.36791 286.5
[M+Na-2H]- 676.32873 279.6
[M]+ 655.35351 281.2
[M]- 655.35461 281.2
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.