CID 16727997

Schembl7991353

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)OC)O)(C)C
InChI
InChI=1S/C30H40N4O7S/c1-18-11-9-10-14-21(18)16-31-27(38)25-30(3,4)42-17-34(25)28(39)24(36)22(15-20-12-7-6-8-13-20)32-26(37)23(19(2)35)33-29(40)41-5/h6-14,19,22-25,35-36H,15-17H2,1-5H3,(H,31,38)(H,32,37)(H,33,40)/t19-,22+,23+,24+,25-/m1/s1
InChIKey
LQYGYQGGDPCDQG-XUAUANCBSA-N
Compound name
methyl N-[(2S,3R)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

600.2618 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 239.2
[M+Na]+ 623.25102 234.8
[M-H]- 599.25452 242.7
[M+NH4]+ 618.29562 240.9
[M+K]+ 639.22496 234.9
[M+H-H2O]+ 583.25906 231.5
[M+HCOO]- 645.26000 245.2
[M+CH3COO]- 659.27565 261.9
[M+Na-2H]- 621.23647 231.4
[M]+ 600.26125 240.3
[M]- 600.26235 240.3
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

patents stripe