CID 15954104

(2s)-n-[3-((4s)-4-{[(2s)-2-(methoxyamino)-3-methylbutanoylamino]carbonyl}-5,5-dimethyl(1,3-thiazolidin-3-yl))(1s,2r)-2-hydroxy-1-benzylpropyl]-2-[(2s)-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C37H54N6O8S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CSC([C@H]2C(=O)NC(=O)[C@H](C(C)C)NOC)(C)C)O)NC(=O)OC3=CC=CC=C3
InChI
InChI=1S/C37H54N6O8S/c1-22(2)29(40-32(45)24(5)38-36(49)51-26-17-13-10-14-18-26)33(46)39-27(19-25-15-11-9-12-16-25)28(44)20-43-21-52-37(6,7)31(43)35(48)41-34(47)30(23(3)4)42-50-8/h9-18,22-24,27-31,42,44H,19-21H2,1-8H3,(H,38,49)(H,39,46)(H,40,45)(H,41,47,48)/t24-,27-,28+,29-,30-,31+/m0/s1
InChIKey
SZQPZLTYSINFGR-VTAABQJVSA-N
Compound name
phenyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(4R)-4-[[(2S)-2-(methoxyamino)-3-methylbutanoyl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.3724 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.37968 261.0
[M+Na]+ 765.36162 265.5
[M-H]- 741.36512 266.4
[M+NH4]+ 760.40622 265.8
[M+K]+ 781.33556 257.9
[M+H-H2O]+ 725.36966 239.9
[M+HCOO]- 787.37060 266.5
[M+CH3COO]- 801.38625 295.7
[M+Na-2H]- 763.34707 291.9
[M]+ 742.37185 306.0
[M]- 742.37295 306.0
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

No patent data available for this compound.