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

literature stripe

Patent stripe

patents stripe