CID 10580749

Benzyl [(2s)-4-amino-1-({(2s,3r,4r)-3-hydroxy-5-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino}-4-[(4-methoxybenzyl)amino]-5-oxo-1-phenylpentan-2-yl}amino)-1,4-dioxobutan-2-yl]carbamate

Structural Information

Molecular Formula
C40H45N5O8
SMILES
COC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C40H45N5O8/c1-52-29-18-16-26(17-19-29)23-42-36(39(50)45-35-30-15-9-8-14-28(30)21-33(35)46)37(48)31(20-25-10-4-2-5-11-25)43-38(49)32(22-34(41)47)44-40(51)53-24-27-12-6-3-7-13-27/h2-19,31-33,35-37,42,46,48H,20-24H2,1H3,(H2,41,47)(H,43,49)(H,44,51)(H,45,50)/t31-,32-,33+,35-,36+,37+/m0/s1
InChIKey
XRCDVSDCBICGBC-YGCJABGBSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

723.32684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.33412 262.4
[M+Na]+ 746.31606 267.9
[M-H]- 722.31956 266.6
[M+NH4]+ 741.36066 267.2
[M+K]+ 762.29000 265.1
[M+H-H2O]+ 706.32410 240.2
[M+HCOO]- 768.32504 268.0
[M+CH3COO]- 782.34069 291.5
[M+Na-2H]- 744.30151 291.2
[M]+ 723.32629 303.1
[M]- 723.32739 303.1
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.