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]+ 712.392976 256.3
[M+Na]+ 734.374918 260.4
[M-H]- 710.378424 257.3
[M+NH4]+ 729.419523 260.0
[M+K]+ 750.348858 257.0
[M+H-H2O]+ 694.382960 233.1
[M+HCOO]- 756.383901 260.7
[M+CH3COO]- 770.399551 297.9
[M+Na-2H]- 732.360366 283.9
[M]+ 711.38515142 299.5
[M]- 711.38624858 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