CID 10532657

Desacetylmicrocolin b

Structural Information

Molecular Formula
C37H63N5O7
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)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C
InChI
InChI=1S/C37H63N5O7/c1-12-13-15-24(6)21-25(7)34(46)39(10)29(20-22(2)3)33(45)38-31(27(9)43)36(48)40(11)32(23(4)5)37(49)41-19-14-16-28(41)35(47)42-26(8)17-18-30(42)44/h17-18,22-29,31-32,43H,12-16,19-21H2,1-11H3,(H,38,45)/t24-,25-,26+,27-,28+,29+,31+,32+/m1/s1
InChIKey
LMOADMWPBSXHHB-CRVYFHMBSA-N
Compound name
(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

689.4728 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.48008 256.0
[M+Na]+ 712.46202 279.6
[M-H]- 688.46552 273.3
[M+NH4]+ 707.50662 283.1
[M+K]+ 728.43596 276.3
[M+H-H2O]+ 672.47006 266.0
[M+HCOO]- 734.47100 240.3
[M+CH3COO]- 748.48665 293.1
[M+Na-2H]- 710.44747 250.7
[M]+ 689.47225 255.3
[M]- 689.47335 255.3
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.