CID 16727947

(2s)-5-guanidino-n-[8-[[(2s)-5-guanidino-2-[(2-phenylacetyl)amino]pentanoyl]amino]octyl]-2-[(2-phenylacetyl)amino]pentanamide

Structural Information

Molecular Formula
C36H56N10O4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C36H56N10O4/c37-35(38)43-23-13-19-29(45-31(47)25-27-15-7-5-8-16-27)33(49)41-21-11-3-1-2-4-12-22-42-34(50)30(20-14-24-44-36(39)40)46-32(48)26-28-17-9-6-10-18-28/h5-10,15-18,29-30H,1-4,11-14,19-26H2,(H,41,49)(H,42,50)(H,45,47)(H,46,48)(H4,37,38,43)(H4,39,40,44)/t29-,30-/m0/s1
InChIKey
SRLWQBZUNYNRRO-KYJUHHDHSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[8-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]octyl]-2-[(2-phenylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.4486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.45588 263.7
[M+Na]+ 715.43782 265.1
[M-H]- 691.44132 264.0
[M+NH4]+ 710.48242 266.7
[M+K]+ 731.41176 264.6
[M+H-H2O]+ 675.44586 242.7
[M+HCOO]- 737.44680 267.2
[M+CH3COO]- 751.46245 306.0
[M+Na-2H]- 713.42327 302.9
[M]+ 692.44805 304.7
[M]- 692.44915 304.7
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

No patent data available for this compound.