CID 134611625

Irgd peptide

Structural Information

Molecular Formula
C35H57N13O14S2
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
InChI
InChI=1S/C35H57N13O14S2/c36-8-2-1-5-18-30(57)42-14-25(50)48-10-4-7-23(48)33(60)46-21(12-27(53)54)32(59)47-22(34(61)62)16-64-63-15-17(37)28(55)44-19(6-3-9-40-35(38)39)29(56)41-13-24(49)43-20(11-26(51)52)31(58)45-18/h17-23H,1-16,36-37H2,(H,41,56)(H,42,57)(H,43,49)(H,44,55)(H,45,58)(H,46,60)(H,47,59)(H,51,52)(H,53,54)(H,61,62)(H4,38,39,40)/t17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
YHTTWXCDIRTOQX-FQJIPJFPSA-N
Compound name
(6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

102
References

1267
Patents

947.35895 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.36623 270.0
[M+Na]+ 970.34817 269.1
[M-H]- 946.35167 257.0
[M+NH4]+ 965.39277 265.4
[M+K]+ 986.32211 256.5
[M+H-H2O]+ 930.35621 239.4
[M+HCOO]- 992.35715 265.8
[M+CH3COO]- 1006.3728 268.6
[M+Na-2H]- 968.33362 275.6
[M]+ 947.35840 275.4
[M]- 947.35950 275.4
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