CID 497847

1-({1-[(r)-1-{(s)-2-[(s)-2-(3-carboxy-propanoylamino)-3-methyl-pentanoylamino]-3-methyl-butanoyl}-4-(naphthalen-1-ylmethoxy)-pyrrolidin-2-yl]-methanoyl}-amino)-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C35H46N4O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC4=CC=CC=C43)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H46N4O9/c1-5-21(4)30(36-27(40)13-14-28(41)42)32(44)37-29(20(2)3)33(45)39-18-24(17-26(39)31(43)38-35(15-16-35)34(46)47)48-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,20-21,24,26,29-30H,5,13-19H2,1-4H3,(H,36,40)(H,37,44)(H,38,43)(H,41,42)(H,46,47)/t21-,24+,26-,29-,30-/m0/s1
InChIKey
WOUHPXMFFBGUBO-NJIBVYDNSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3265 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.33378 238.6
[M+Na]+ 689.31572 234.1
[M-H]- 665.31922 242.6
[M+NH4]+ 684.36032 233.9
[M+K]+ 705.28966 234.1
[M+H-H2O]+ 649.32376 234.2
[M+HCOO]- 711.32470 245.7
[M+CH3COO]- 725.34035 277.6
[M+Na-2H]- 687.30117 255.8
[M]+ 666.32595 242.6
[M]- 666.32705 242.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.