CID 6481494

(2s,3r)-2-[[2-[[3-[[1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-3-methyl-pentanoic acid

Structural Information

Molecular Formula
C29H49N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H]([C@H](C)CC)C(=O)O)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C29H49N5O9/c1-8-11-19(24(36)26(38)30-14-21(35)32-23(28(40)41)18(7)9-2)31-25(37)20-12-10-13-34(20)27(39)22(17(5)6)33-29(42)43-15-16(3)4/h16-20,22-23H,8-15H2,1-7H3,(H,30,38)(H,31,37)(H,32,35)(H,33,42)(H,40,41)/t18-,19?,20?,22+,23+/m1/s1
InChIKey
BJBLHHSLRSJTCF-JUNWAVFTSA-N
Compound name
(2S,3R)-3-methyl-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.353 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.36028 238.0
[M+Na]+ 634.34222 256.5
[M-H]- 610.34572 256.2
[M+NH4]+ 629.38682 257.0
[M+K]+ 650.31616 251.2
[M+H-H2O]+ 594.35026 242.9
[M+HCOO]- 656.35120 220.2
[M+CH3COO]- 670.36685 273.9
[M+Na-2H]- 632.32767 231.6
[M]+ 611.35245 231.4
[M]- 611.35355 231.4
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.