CID 162960

Pentigetide

Structural Information

Molecular Formula
C22H36N8O11
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1
InChIKey
KQDIGHIVUUADBZ-PEDHHIEDSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

2678
Patents

588.25037 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.25765 228.4
[M+Na]+ 611.23959 223.6
[M-H]- 587.24309 228.5
[M+NH4]+ 606.28419 228.9
[M+K]+ 627.21353 227.2
[M+H-H2O]+ 571.24763 208.1
[M+HCOO]- 633.24857 230.2
[M+CH3COO]- 647.26422 272.3
[M+Na-2H]- 609.22504 258.8
[M]+ 588.24982 254.2
[M]- 588.25092 254.2
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