CID 5748855

Lagatide

Structural Information

Molecular Formula
C33H58N10O9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2)O
InChI
InChI=1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1
InChIKey
WNDMGDURKQLJNM-DHCXFDNTSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2R)-1-amino-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

144
Patents

738.43884 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.44612 265.5
[M+Na]+ 761.42806 260.4
[M-H]- 737.43156 267.2
[M+NH4]+ 756.47266 266.3
[M+K]+ 777.40200 265.4
[M+H-H2O]+ 721.43610 242.1
[M+HCOO]- 783.43704 266.5
[M+CH3COO]- 797.45269 269.2
[M+Na-2H]- 759.41351 294.9
[M]+ 738.43829 298.0
[M]- 738.43939 298.0
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

patents stripe