CID 155802435

Microginin 688

Structural Information

Molecular Formula
C35H52N4O8S
SMILES
CCCCCCC[C@H]([C@H](C(=O)N(C)C(CCSC)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=C(C=C2)OC)C(=O)O)O)N
InChI
InChI=1S/C35H52N4O8S/c1-5-6-7-8-9-10-27(36)31(41)34(44)39(2)30(19-20-48-4)33(43)37-28(21-23-11-15-25(40)16-12-23)32(42)38-29(35(45)46)22-24-13-17-26(47-3)18-14-24/h11-18,27-31,40-41H,5-10,19-22,36H2,1-4H3,(H,37,43)(H,38,42)(H,45,46)/t27-,28-,29-,30?,31-/m1/s1
InChIKey
YBOKOXXNVMZSMN-MWWUBFDHSA-N
Compound name
(2R)-2-[[(2R)-2-[[2-[[(2R,3R)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.3506 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.35788 265.5
[M+Na]+ 711.33982 260.4
[M-H]- 687.34332 254.3
[M+NH4]+ 706.38442 256.0
[M+K]+ 727.31376 256.8
[M+H-H2O]+ 671.34786 254.5
[M+HCOO]- 733.34880 234.9
[M+CH3COO]- 747.36445 285.1
[M+Na-2H]- 709.32527 253.0
[M]+ 688.35005 238.7
[M]- 688.35115 238.7
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.