CID 134816384

Methyl (3s,4s)-4-[[(2s)-2-[[(3s,4s)-4-[[(2s)-2-[(2-acetamido-3-methyl-butanoyl)amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoate

Structural Information

Molecular Formula
C32H59N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OC)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C(C)C)NC(=O)C)O
InChI
InChI=1S/C32H59N5O9/c1-16(2)12-22(36-31(44)29(19(7)8)37-32(45)28(18(5)6)34-21(10)38)24(39)14-26(41)33-20(9)30(43)35-23(13-17(3)4)25(40)15-27(42)46-11/h16-20,22-25,28-29,39-40H,12-15H2,1-11H3,(H,33,41)(H,34,38)(H,35,43)(H,36,44)(H,37,45)/t20-,22-,23-,24-,25-,28?,29-/m0/s1
InChIKey
CLEIHSSHMFCIKH-HTVBXKPPSA-N
Compound name
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.4313 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.43858 236.9
[M+Na]+ 680.42052 251.5
[M-H]- 656.42402 257.0
[M+NH4]+ 675.46512 256.2
[M+K]+ 696.39446 253.4
[M+H-H2O]+ 640.42856 239.6
[M+HCOO]- 702.42950 200.6
[M+CH3COO]- 716.44515 287.6
[M+Na-2H]- 678.40597 231.6
[M]+ 657.43075 228.3
[M]- 657.43185 228.3
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.