CID 155802189

(2r)-1-[(2r)-2-[[(2s,3s)-2-[[(2s,3s)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C28H51ClN4O6
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI
InChI=1S/C28H51ClN4O6/c1-6-19(4)23(31-25(35)24(34)20(30)13-10-8-7-9-11-15-29)27(37)32(5)22(17-18(2)3)26(36)33-16-12-14-21(33)28(38)39/h18-24,34H,6-17,30H2,1-5H3,(H,31,35)(H,38,39)/t19-,20-,21+,22+,23-,24-/m0/s1
InChIKey
MECPYWUIDGLDCB-PQZIIDKGSA-N
Compound name
(2R)-1-[(2R)-2-[[(2S,3S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.34973 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.35701 232.3
[M+Na]+ 597.33895 249.5
[M-H]- 573.34245 242.8
[M+NH4]+ 592.38355 246.1
[M+K]+ 613.31289 245.2
[M+H-H2O]+ 557.34699 236.8
[M+HCOO]- 619.34793 218.8
[M+CH3COO]- 633.36358 264.2
[M+Na-2H]- 595.32440 225.0
[M]+ 574.34918 227.9
[M]- 574.35028 227.9
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.