CID 146684932

Microginin 715

Structural Information

Molecular Formula
C37H54ClN5O7
SMILES
CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NCC(CCCCCCCCl)N
InChI
InChI=1S/C37H54ClN5O7/c1-24(2)33(40-23-27(39)9-6-4-3-5-7-19-38)36(48)43-20-8-10-32(43)35(47)41-30(21-25-11-15-28(44)16-12-25)34(46)42-31(37(49)50)22-26-13-17-29(45)18-14-26/h11-18,24,27,30-33,40,44-45H,3-10,19-23,39H2,1-2H3,(H,41,47)(H,42,46)(H,49,50)
InChIKey
DQFXPMMPHQQNFQ-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(2-amino-9-chlorononyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]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

715.37115 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.37843 266.9
[M+Na]+ 738.36037 258.0
[M-H]- 714.36387 268.2
[M+NH4]+ 733.40497 261.2
[M+K]+ 754.33431 257.0
[M+H-H2O]+ 698.36841 257.7
[M+HCOO]- 760.36935 270.0
[M+CH3COO]- 774.38500 286.9
[M+Na-2H]- 736.34582 275.0
[M]+ 715.37060 266.3
[M]- 715.37170 266.3
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.