CID 16727985

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

Structural Information

Molecular Formula
C38H49N5O6S
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)COC4=CC=CC(=C4)N(C)C
InChI
InChI=1S/C38H49N5O6S/c1-7-30(40-32(44)23-49-29-19-13-18-28(21-29)42(5)6)35(46)41-31(20-26-15-9-8-10-16-26)33(45)37(48)43-24-50-38(3,4)34(43)36(47)39-22-27-17-12-11-14-25(27)2/h8-19,21,30-31,33-34,45H,7,20,22-24H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t30-,31-,33-,34+/m0/s1
InChIKey
OTOAMDKFSPONLK-IAXSHLOXSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoyl]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

0
Patents

703.34033 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.34761 264.1
[M+Na]+ 726.32955 258.0
[M-H]- 702.33305 272.3
[M+NH4]+ 721.37415 262.1
[M+K]+ 742.30349 258.0
[M+H-H2O]+ 686.33759 253.9
[M+HCOO]- 748.33853 272.3
[M+CH3COO]- 762.35418 288.6
[M+Na-2H]- 724.31500 256.5
[M]+ 703.33978 267.0
[M]- 703.34088 267.0
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.