CID 15954103

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

Structural Information

Molecular Formula
C37H52N6O9S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(=O)[C@H](C(C)C)NOC)(C)C)O)NC(=O)OC3=CC=CC=C3
InChI
InChI=1S/C37H52N6O9S/c1-21(2)27(40-31(45)23(5)38-36(50)52-25-17-13-10-14-18-25)32(46)39-26(19-24-15-11-9-12-16-24)29(44)35(49)43-20-53-37(6,7)30(43)34(48)41-33(47)28(22(3)4)42-51-8/h9-18,21-23,26-30,42,44H,19-20H2,1-8H3,(H,38,50)(H,39,46)(H,40,45)(H,41,47,48)/t23-,26-,27-,28-,29-,30+/m0/s1
InChIKey
WDCSQADXZOHALP-BRHZJGCFSA-N
Compound name
phenyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[[(2S)-2-(methoxyamino)-3-methylbutanoyl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-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

756.3516 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35888 260.8
[M+Na]+ 779.34082 264.6
[M-H]- 755.34432 267.0
[M+NH4]+ 774.38542 265.5
[M+K]+ 795.31476 256.8
[M+H-H2O]+ 739.34886 239.5
[M+HCOO]- 801.34980 266.3
[M+CH3COO]- 815.36545 297.4
[M+Na-2H]- 777.32627 292.2
[M]+ 756.35105 306.4
[M]- 756.35215 306.4
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.