CID 9579170

(2s,4r)-1-[(2s)-2-[[(2z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-butanoyl]-4-benzyloxy-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H36N6O6S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)/C(=N\OC)/C2=CSC(=N2)N)OCC3=CC=CC=C3
InChI
InChI=1S/C27H36N6O6S/c1-5-18(13-34)29-24(35)21-11-19(39-14-17-9-7-6-8-10-17)12-33(21)26(37)22(16(2)3)31-25(36)23(32-38-4)20-15-40-27(28)30-20/h6-10,13,15-16,18-19,21-22H,5,11-12,14H2,1-4H3,(H2,28,30)(H,29,35)(H,31,36)/b32-23-/t18-,19+,21-,22-/m0/s1
InChIKey
GFRHMHNCUKAWST-YEBUCJHUSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2417 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24898 234.9
[M+Na]+ 595.23092 232.0
[M-H]- 571.23442 242.2
[M+NH4]+ 590.27552 238.0
[M+K]+ 611.20486 232.0
[M+H-H2O]+ 555.23896 225.3
[M+HCOO]- 617.23990 247.5
[M+CH3COO]- 631.25555 263.6
[M+Na-2H]- 593.21637 226.2
[M]+ 572.24115 238.1
[M]- 572.24225 238.1
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.