CID 146684927

Microginin 743

Structural Information

Molecular Formula
C38H57N5O10
SMILES
CCCCCCCC(C(C(=O)NC(CO)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-28(39)33(47)36(50)42-31(22-44)37(51)43(4)32(19-23(2)3)35(49)40-29(20-24-11-15-26(45)16-12-24)34(48)41-30(38(52)53)21-25-13-17-27(46)18-14-25/h11-18,23,28-33,44-47H,5-10,19-22,39H2,1-4H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)
InChIKey
BAXHGTFYPXBRRP-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.4105 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.41778 267.3
[M+Na]+ 766.39972 268.0
[M-H]- 742.40322 272.2
[M+NH4]+ 761.44432 270.6
[M+K]+ 782.37366 261.4
[M+H-H2O]+ 726.40776 245.6
[M+HCOO]- 788.40870 271.3
[M+CH3COO]- 802.42435 298.0
[M+Na-2H]- 764.38517 303.3
[M]+ 743.40995 306.4
[M]- 743.41105 306.4
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.