CID 16727986

(3-me2n)phoa-ala-apns-dmt-nhbzl(2-me)

Structural Information

Molecular Formula
C38H43N5O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)COC4=CC5=C(C=C4)N=CC=C5)O)(C)C
InChI
InChI=1S/C38H43N5O6S/c1-24-11-8-9-14-28(24)21-40-36(47)34-38(3,4)50-23-43(34)37(48)33(45)31(19-26-12-6-5-7-13-26)42-35(46)25(2)41-32(44)22-49-29-16-17-30-27(20-29)15-10-18-39-30/h5-18,20,25,31,33-34,45H,19,21-23H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t25-,31-,33-,34+/m0/s1
InChIKey
RQIIIBGOFPSUSQ-QYSLIRJOSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2-[(2-quinolin-6-yloxyacetyl)amino]propanoyl]amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.2934 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30068 256.7
[M+Na]+ 720.28262 252.4
[M-H]- 696.28612 263.6
[M+NH4]+ 715.32722 254.0
[M+K]+ 736.25656 250.6
[M+H-H2O]+ 680.29066 246.4
[M+HCOO]- 742.29160 261.9
[M+CH3COO]- 756.30725 281.2
[M+Na-2H]- 718.26807 252.5
[M]+ 697.29285 258.4
[M]- 697.29395 258.4
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.