CID 467977

Chembl325271

Structural Information

Molecular Formula
C38H57N9O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NN(N=N3)C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H57N9O7/c1-36(2,3)29(40-34(51)53-10)32(49)39-27(21-24-15-13-12-14-16-24)28(48)23-46(44-33(50)30(37(4,5)6)41-35(52)54-11)22-25-17-19-26(20-18-25)31-42-45-47(43-31)38(7,8)9/h12-20,27-30,48H,21-23H2,1-11H3,(H,39,49)(H,40,51)(H,41,52)(H,44,50)/t27-,28-,29+,30+/m0/s1
InChIKey
RXWRDDXNHGYOJF-VZNYXHRGSA-N
Compound name
methyl N-[(2S)-1-[2-[[4-(2-tert-butyltetrazol-5-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

751.4381 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.44538 256.8
[M+Na]+ 774.42732 261.6
[M-H]- 750.43082 256.2
[M+NH4]+ 769.47192 259.1
[M+K]+ 790.40126 249.1
[M+H-H2O]+ 734.43536 233.1
[M+HCOO]- 796.43630 260.1
[M+CH3COO]- 810.45195 298.7
[M+Na-2H]- 772.41277 276.3
[M]+ 751.43755 291.6
[M]- 751.43865 291.6
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.