CID 139291861

Microcolin m

Structural Information

Molecular Formula
C34H60N4O9
SMILES
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)O)O
InChI
InChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1
InChIKey
GMLAMSMDQXLNOI-RGVJTZTDSA-N
Compound name
(2S,4S)-1-[(2S)-2-[[(2S,3R)-3-acetyloxy-2-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.43604 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.44332 251.6
[M+Na]+ 691.42526 269.7
[M-H]- 667.42876 269.8
[M+NH4]+ 686.46986 277.8
[M+K]+ 707.39920 270.0
[M+H-H2O]+ 651.43330 259.5
[M+HCOO]- 713.43424 228.1
[M+CH3COO]- 727.44989 287.9
[M+Na-2H]- 689.41071 245.9
[M]+ 668.43549 250.2
[M]- 668.43659 250.2
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.