CID 473309

Methyl (2s)-2-[[(2s,3s)-2-[[(2s)-1-[(1r,2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-1-hydroxy-3-phenyl-propyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C41H66N8O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C41H66N8O11/c1-9-24(6)34(39(57)47-33(23(4)5)41(59)60-8)48-38(56)31-16-13-17-49(31)40(58)29(19-26-14-11-10-12-15-26)46-36(54)28(20-32(42)52)45-35(53)27(18-22(2)3)44-37(55)30(21-50)43-25(7)51/h10-12,14-15,22-24,27-31,33-34,40,50,58H,9,13,16-21H2,1-8H3,(H2,42,52)(H,43,51)(H,44,55)(H,45,53)(H,46,54)(H,47,57)(H,48,56)/t24-,27-,28-,29-,30-,31-,33-,34-,40+/m0/s1
InChIKey
MGOJYUNYIIIKBZ-GTCBTSPBSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(1R,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-1-hydroxy-3-phenylpropyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.4851 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.49238 287.6
[M+Na]+ 869.47432 283.5
[M-H]- 845.47782 294.0
[M+NH4]+ 864.51892 289.8
[M+K]+ 885.44826 281.1
[M+H-H2O]+ 829.48236 263.5
[M+HCOO]- 891.48330 289.7
[M+CH3COO]- 905.49895 291.9
[M+Na-2H]- 867.45977 323.3
[M]+ 846.48455 327.8
[M]- 846.48565 327.8
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.