CID 16727994

Schembl7978431

Structural Information

Molecular Formula
C30H40N4O5S
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NC(=O)C
InChI
InChI=1S/C30H40N4O5S/c1-6-23(32-20(3)35)27(37)33-24(16-21-13-8-7-9-14-21)25(36)29(39)34-18-40-30(4,5)26(34)28(38)31-17-22-15-11-10-12-19(22)2/h7-15,23-26,36H,6,16-18H2,1-5H3,(H,31,38)(H,32,35)(H,33,37)/t23-,24-,25-,26+/m0/s1
InChIKey
BKCCZGHTVDNBNP-ASDGIDEWSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamidobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

568.2719 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27918 236.1
[M+Na]+ 591.26112 233.2
[M-H]- 567.26462 241.0
[M+NH4]+ 586.30572 240.1
[M+K]+ 607.23506 231.1
[M+H-H2O]+ 551.26916 227.8
[M+HCOO]- 613.27010 244.2
[M+CH3COO]- 627.28575 259.0
[M+Na-2H]- 589.24657 228.3
[M]+ 568.27135 236.7
[M]- 568.27245 236.7
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

patents stripe