CID 488962

Chembl329691

Structural Information

Molecular Formula
C36H51N7O9
SMILES
C[C@H]([C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N3C(=O)[C@@H](NC(=O)CC[C@H](C(=O)N3)[C@H](CO)N)CO)O
InChI
InChI=1S/C36H51N7O9/c1-21(2)16-27(33(49)41-31(22(3)46)35(51)38-18-24-12-8-5-9-13-24)40-34(50)29(17-23-10-6-4-7-11-23)43-36(52)28(20-45)39-30(47)15-14-25(26(37)19-44)32(48)42-43/h4-13,21-22,25-29,31,44-46H,14-20,37H2,1-3H3,(H,38,51)(H,39,47)(H,40,50)(H,41,49)(H,42,48)/t22-,25+,26+,27+,28+,29+,31+/m1/s1
InChIKey
JYERGNRHJPIWPT-FUUJSOELSA-N
Compound name
(2S)-2-[[(2S)-2-[(4S,9S)-9-[(1R)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-3,6,10-trioxo-1,2,5-triazecan-2-yl]-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.3748 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.38208 280.8
[M+Na]+ 748.36402 282.0
[M-H]- 724.36752 277.2
[M+NH4]+ 743.40862 280.4
[M+K]+ 764.33796 266.8
[M+H-H2O]+ 708.37206 251.4
[M+HCOO]- 770.37300 280.9
[M+CH3COO]- 784.38865 286.0
[M+Na-2H]- 746.34947 301.3
[M]+ 725.37425 307.0
[M]- 725.37535 307.0
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

No patent data available for this compound.