CID 139292112

Microcolin h

Structural Information

Molecular Formula
C38H63N5O9
SMILES
CCCCCC[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)N2[C@H](C=CC2=O)C)O
InChI
InChI=1S/C38H63N5O9/c1-12-13-14-15-16-24(6)35(48)40(10)29(19-22(2)3)34(47)39-32(26(8)52-27(9)44)37(50)41(11)33(23(4)5)38(51)42-21-28(45)20-30(42)36(49)43-25(7)17-18-31(43)46/h17-18,22-26,28-30,32-33,45H,12-16,19-21H2,1-11H3,(H,39,47)/t24-,25+,26-,28+,29+,30+,32+,33+/m1/s1
InChIKey
VVVUQZUDSPOQAQ-PEYQGHOASA-N
Compound name
[(2R,3S)-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

733.4626 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.46988 265.3
[M+Na]+ 756.45182 288.0
[M-H]- 732.45532 284.3
[M+NH4]+ 751.49642 294.0
[M+K]+ 772.42576 284.9
[M+H-H2O]+ 716.45986 275.1
[M+HCOO]- 778.46080 249.8
[M+CH3COO]- 792.47645 299.5
[M+Na-2H]- 754.43727 284.3
[M]+ 733.46205 265.8
[M]- 733.46315 265.8
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

patents stripe