CID 452185

127231-53-2

Structural Information

Molecular Formula
C41H67N7O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H67N7O12/c1-11-24(6)34(38(56)48-33(23(4)5)39(57)59-10)47-32(52)20-30(50)26(18-25-15-13-12-14-16-25)43-36(54)28(19-31(42)51)45-35(53)27(17-22(2)3)44-37(55)29(21-49)46-40(58)60-41(7,8)9/h12-16,22-24,26-30,33-34,49-50H,11,17-21H2,1-10H3,(H2,42,51)(H,43,54)(H,44,55)(H,45,53)(H,46,58)(H,47,52)(H,48,56)/t24-,26-,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
RZTOBLXFOIFPNA-CWIYOQQCSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

849.48474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.49202 278.1
[M+Na]+ 872.47396 274.4
[M-H]- 848.47746 285.6
[M+NH4]+ 867.51856 280.6
[M+K]+ 888.44790 268.2
[M+H-H2O]+ 832.48200 255.3
[M+HCOO]- 894.48294 280.9
[M+CH3COO]- 908.49859 320.1
[M+Na-2H]- 870.45941 319.4
[M]+ 849.48419 317.8
[M]- 849.48529 317.8
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.