CID 478358

(2s)-n-{4-[(2s)-2-(hydroxycarbonylamino)-3-methylbutanoylamino](1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzylpentyl}-2-(hydroxycarbonylamino)-3-methylbutanamide

Structural Information

Molecular Formula
C30H42N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)O)O)O)NC(=O)O
InChI
InChI=1S/C30H42N4O8/c1-17(2)23(33-29(39)40)27(37)31-21(15-19-11-7-5-8-12-19)25(35)26(36)22(16-20-13-9-6-10-14-20)32-28(38)24(18(3)4)34-30(41)42/h5-14,17-18,21-26,33-36H,15-16H2,1-4H3,(H,31,37)(H,32,38)(H,39,40)(H,41,42)/t21-,22-,23-,24-,25+,26+/m0/s1
InChIKey
OPWVRLOPKCRIJB-MGEKTERKSA-N
Compound name
[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-(carboxyamino)-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3003 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.30758 238.8
[M+Na]+ 609.28952 229.9
[M-H]- 585.29302 237.2
[M+NH4]+ 604.33412 225.5
[M+K]+ 625.26346 233.6
[M+H-H2O]+ 569.29756 229.3
[M+HCOO]- 631.29850 200.6
[M+CH3COO]- 645.31415 264.4
[M+Na-2H]- 607.27497 269.4
[M]+ 586.29975 234.3
[M]- 586.30085 234.3
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

No patent data available for this compound.