CID 497843

Ddivp-aminopentyl alcohol

Structural Information

Molecular Formula
C29H50N6O10
SMILES
CCC[C@@H](CO)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/C29H50N6O10/c1-6-9-17(14-36)31-27(43)20-10-8-11-35(20)29(45)23(15(3)4)33-28(44)24(16(5)7-2)34-26(42)19(13-22(39)40)32-25(41)18(30)12-21(37)38/h15-20,23-24,36H,6-14,30H2,1-5H3,(H,31,43)(H,32,41)(H,33,44)(H,34,42)(H,37,38)(H,39,40)/t16-,17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
LURGEBXWRPCJMT-LWYMFVSZSA-N
Compound name
(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.3588 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.36608 243.5
[M+Na]+ 665.34802 240.7
[M-H]- 641.35152 246.2
[M+NH4]+ 660.39262 245.1
[M+K]+ 681.32196 238.9
[M+H-H2O]+ 625.35606 222.9
[M+HCOO]- 687.35700 246.2
[M+CH3COO]- 701.37265 279.6
[M+Na-2H]- 663.33347 273.4
[M]+ 642.35825 274.5
[M]- 642.35935 274.5
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.