CID 482848

Methyl (2s)-2-[(2s)-2-({5-[n-((1s)-1-{n-[(1s)-1-(methoxycarbonyl)-3-methylbutyl]carbamoyl}-2-phenylethyl)carbamoyl](3s,4s,2r,5r)-3,4-dihydroxyoxolan-2-yl}carbonylamino)-3-phenylpropanoylamino]-4-methylpentanoate

Structural Information

Molecular Formula
C38H52N4O11
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2[C@H]([C@@H]([C@@H](O2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)OC)O)O
InChI
InChI=1S/C38H52N4O11/c1-21(2)17-27(37(49)51-5)41-33(45)25(19-23-13-9-7-10-14-23)39-35(47)31-29(43)30(44)32(53-31)36(48)40-26(20-24-15-11-8-12-16-24)34(46)42-28(18-22(3)4)38(50)52-6/h7-16,21-22,25-32,43-44H,17-20H2,1-6H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t25-,26-,27-,28-,29-,30-,31+,32+/m0/s1
InChIKey
ZOFPXBJJNLBXLI-HSFNHRRSSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.3633 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.37058 271.1
[M+Na]+ 763.35252 271.9
[M-H]- 739.35602 277.0
[M+NH4]+ 758.39712 274.7
[M+K]+ 779.32646 268.2
[M+H-H2O]+ 723.36056 251.0
[M+HCOO]- 785.36150 275.3
[M+CH3COO]- 799.37715 295.5
[M+Na-2H]- 761.33797 301.9
[M]+ 740.36275 307.7
[M]- 740.36385 307.7
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.