CID 3038469

Orb2703664

Structural Information

Molecular Formula
C38H49N9O5
SMILES
CC(C)(C(=O)N[C@@H](CC1C=NC=N1)C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC4=CC=CC=C4C=C3)N)N
InChI
InChI=1S/C38H49N9O5/c1-38(2,41)37(52)46-32(21-28-22-42-23-43-28)36(51)47-34(49)30(14-8-9-17-39)44-35(50)31(20-24-10-4-3-5-11-24)45-33(48)29(40)19-25-15-16-26-12-6-7-13-27(26)18-25/h3-7,10-13,15-16,18,22-23,28-32H,8-9,14,17,19-21,39-41H2,1-2H3,(H,44,50)(H,45,48)(H,46,52)(H,47,49,51)/t28?,29-,30+,31-,32+/m1/s1
InChIKey
ZZDZNJNSVSSOAD-KDEZDQJESA-N
Compound name
(2S)-6-amino-N-[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(4H-imidazol-4-yl)propanoyl]-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

711.3857 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39298 256.3
[M+Na]+ 734.37492 260.4
[M-H]- 710.37842 257.3
[M+NH4]+ 729.41952 260.0
[M+K]+ 750.34886 257.0
[M+H-H2O]+ 694.38296 233.1
[M+HCOO]- 756.38390 260.7
[M+CH3COO]- 770.39955 297.9
[M+Na-2H]- 732.36037 283.9
[M]+ 711.38515 299.5
[M]- 711.38625 299.5
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