CID 71587933

1132650-67-9

Structural Information

Molecular Formula
C21H37N3O5
SMILES
C1CCC(CC1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C21H37N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h15-18,23H,1-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKey
QYSKCMYFYQRFSL-BZSNNMDCSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

411.27332 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.28060 200.6
[M+Na]+ 434.26254 200.3
[M+NH4]+ 429.30714 202.1
[M+K]+ 450.23648 201.3
[M-H]- 410.26604 198.4
[M+Na-2H]- 432.24799 197.2
[M]+ 411.27277 198.6
[M]- 411.27387 198.6
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